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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:47 UTC

Update Date

2021-09-26 23:06:01 UTC

HMDB ID

HMDB0253042

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Halopemide

Description

Halopemide belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on Halopemide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Halopemide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Halopemide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113132D          

 29 32  0  0  0  0            999 V2000
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -5.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -6.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -7.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -7.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -8.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -8.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -8.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -9.6532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0253042
     RDKit          3D
Halopemide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.7261   -1.1355   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.1647   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.7164    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    0.5212    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.7974    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.8531    0.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0445    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.8782    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -0.1282    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.5029   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.6909   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    2.5102   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    1.9523   -1.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.9188   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.6107   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.5650   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.9393   -1.1210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -1.4477   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.1814    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.1707   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2714   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.0258   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -0.9781   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606   -0.8215   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482    0.3204   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8019    0.4054   -0.1895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545    1.3062    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.1348    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    1.5341    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.3229    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.5720   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.6794    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.7268    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.4536    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.7218    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.6557    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2652   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6478    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    2.7843   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    1.3399   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -2.3579    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.8921    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -2.1736   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.9370   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.3481   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.7159   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -1.8686   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4845   -1.6056   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    2.1994    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.9143    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 10  1  0
 20 14  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv1652309112113132D          

 29 32  0  0  0  0            999 V2000
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -5.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -6.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -7.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -7.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -8.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -8.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -8.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -9.6532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253042

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(=O)NCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)

> <INCHI_KEY>
NBHPRWLFLUBAIE-UHFFFAOYSA-N

> <FORMULA>
C21H22ClFN4O2

> <MOLECULAR_WEIGHT>
416.88

> <EXACT_MASS>
416.1415318

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.17953092848888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.8399987193333325

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.754035526341358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.747263259716675

> <JCHEM_PKA_STRONGEST_BASIC>
6.802078461561915

> <JCHEM_POLAR_SURFACE_AREA>
64.68

> <JCHEM_REFRACTIVITY>
111.6471

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halopemide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253042
     RDKit          3D
Halopemide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.7261   -1.1355   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.1647   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.7164    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    0.5212    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.7974    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.8531    0.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0445    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.8782    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -0.1282    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.5029   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.6909   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    2.5102   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    1.9523   -1.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.9188   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.6107   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.5650   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.9393   -1.1210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -1.4477   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.1814    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.1707   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2714   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.0258   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -0.9781   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606   -0.8215   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482    0.3204   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8019    0.4054   -0.1895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545    1.3062    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.1348    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    1.5341    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.3229    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.5720   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.6794    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.7268    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.4536    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.7218    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.6557    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2652   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6478    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    2.7843   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    1.3399   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -2.3579    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.8921    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -2.1736   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.9370   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.3481   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.7159   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -1.8686   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4845   -1.6056   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    2.1994    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.9143    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 10  1  0
 20 14  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.696  -6.943   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.198   0.237   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.171  -8.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.141  -9.552   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.617 -11.016   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.586 -12.161   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.920 -11.841   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.062 -13.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.032 -14.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.508 -16.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.014 -16.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.045 -15.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.569 -13.946   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0      -2.490 -18.019   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    9   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0253042
HETATM    1  O1  UNL     1      -3.726  -1.136  -0.851  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.245  -0.165  -0.209  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.386   0.716   0.467  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.969   0.521   0.430  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.514  -0.797   1.011  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.088  -0.853   0.906  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.632   0.045   1.713  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.533   0.878   0.792  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.587  -0.128   0.311  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.695   0.503  -0.327  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.683   1.691  -0.945  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.730   2.510  -1.112  1.00  0.00           O  
HETATM   13  N4  UNL     1       4.933   1.952  -1.426  1.00  0.00           N  
HETATM   14  C8  UNL     1       5.741   0.919  -1.108  1.00  0.00           C  
HETATM   15  C9  UNL     1       7.062   0.611  -1.310  1.00  0.00           C  
HETATM   16  C10 UNL     1       7.618  -0.565  -0.847  1.00  0.00           C  
HETATM   17 CL1  UNL     1       9.324  -0.939  -1.121  1.00  0.00          CL  
HETATM   18  C11 UNL     1       6.800  -1.448  -0.160  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.475  -1.181   0.065  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.943   0.012  -0.414  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.898  -1.171  -0.511  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.433  -1.271  -0.321  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.680   0.026  -0.176  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.493  -0.978  -0.722  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.861  -0.822  -0.711  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.448   0.320  -0.165  1.00  0.00           C  
HETATM   27  F1  UNL     1      -9.802   0.405  -0.189  1.00  0.00           F  
HETATM   28  C20 UNL     1      -7.655   1.306   0.370  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.270   1.135   0.353  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.733   1.534   1.017  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.416   1.323   1.001  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.547   0.572  -0.595  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.011  -1.679   0.585  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.768  -0.727   2.113  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.356  -0.454   2.422  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.011   0.722   2.326  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.994   1.656   1.426  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.927   1.265  -0.041  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.922  -0.648   1.258  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.272   2.784  -1.955  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.670   1.340  -1.859  1.00  0.00           H  
HETATM   42  H13 UNL     1       7.215  -2.358   0.203  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.850  -1.892   0.610  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.389  -2.174  -0.346  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.119  -0.937  -1.591  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.145  -2.348  -0.513  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.081  -0.716  -1.154  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.035  -1.869  -1.147  1.00  0.00           H  
HETATM   49  H20 UNL     1      -8.484  -1.606  -1.136  1.00  0.00           H  
HETATM   50  H21 UNL     1      -8.082   2.199   0.798  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.667   1.914   0.774  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   22
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   21   39
CONECT   10   11   20
CONECT   11   12   12   13
CONECT   13   14   40
CONECT   14   15   15   20
CONECT   15   16   41
CONECT   16   17   18   18
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   21   22   44   45
CONECT   22   46   47
CONECT   23   24   24   29
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27   28
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0253042
     RDKit          3D
Halopemide
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.7261   -1.1355   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.1647   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.7164    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    0.5212    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.7974    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.8531    0.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0445    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.8782    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -0.1282    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.5029   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.6909   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    2.5102   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    1.9523   -1.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.9188   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.6107   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.5650   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.9393   -1.1210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -1.4477   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.1814    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.0124   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.1707   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.2714   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.0258   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -0.9781   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606   -0.8215   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482    0.3204   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8019    0.4054   -0.1895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6545    1.3062    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.1348    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    1.5341    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.3229    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.5720   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.6794    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.7268    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.4536    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.7218    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.6557    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2652   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6478    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    2.7843   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    1.3399   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -2.3579    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.8921    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -2.1736   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.9370   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.3481   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.7159   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -1.8686   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4845   -1.6056   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    2.1994    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.9143    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 20 10  1  0
 20 14  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂ClFN₄O₂

Average Molecular Weight

416.88

Monoisotopic Molecular Weight

416.1415318

IUPAC Name

N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide

Traditional Name

halopemide

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(=O)NCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2

InChI Identifier

InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)

InChI Key

NBHPRWLFLUBAIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Benzamide
Benzimidazole
Benzoyl
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
N-substituted imidazole
Piperidine
Azole
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Carboxamide group
Urea
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	2.84	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.65 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.802	30932474
DeepCCS	[M-H]-	189.444	30932474
DeepCCS	[M-2H]-	223.637	30932474
DeepCCS	[M+Na]+	198.865	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Halopemide	FC1=CC=C(C=C1)C(=O)NCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2	4484.8	Standard polar	33892256
Halopemide	FC1=CC=C(C=C1)C(=O)NCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2	3612.7	Standard non polar	33892256
Halopemide	FC1=CC=C(C=C1)C(=O)NCCN1CCC(CC1)N1C(=O)NC2=C1C=CC(Cl)=C2	3910.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Halopemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3497.6	Semi standard non polar	33892256
Halopemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3104.9	Standard non polar	33892256
Halopemide,1TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	4413.6	Standard polar	33892256
Halopemide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	3591.7	Semi standard non polar	33892256
Halopemide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	3094.8	Standard non polar	33892256
Halopemide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	4414.2	Standard polar	33892256
Halopemide,2TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3481.7	Semi standard non polar	33892256
Halopemide,2TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3066.6	Standard non polar	33892256
Halopemide,2TMS,isomer #1	C[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	4067.8	Standard polar	33892256
Halopemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3679.4	Semi standard non polar	33892256
Halopemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3274.2	Standard non polar	33892256
Halopemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)[NH]C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	4441.3	Standard polar	33892256
Halopemide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	3766.5	Semi standard non polar	33892256
Halopemide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	3289.1	Standard non polar	33892256
Halopemide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(CCNC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C21	4419.5	Standard polar	33892256
Halopemide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3832.5	Semi standard non polar	33892256
Halopemide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	3387.0	Standard non polar	33892256
Halopemide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN1CCC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC(Cl)=CC=C32)CC1)C(=O)C1=CC=C(F)C=C1	4134.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Halopemide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5960000000-c493bb2989fab9953cef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halopemide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 10V, Positive-QTOF	splash10-014i-0000900000-fc183aebf344952f1097	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 20V, Positive-QTOF	splash10-014i-0211900000-9477e7fbced4e0ee1608	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 40V, Positive-QTOF	splash10-01ba-4792400000-b6862d5cc86638ab409c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 10V, Negative-QTOF	splash10-014i-0000900000-3792b3a4f5f304fbbb2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 20V, Negative-QTOF	splash10-014i-4115900000-d018a307f975e192b16b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halopemide 40V, Negative-QTOF	splash10-00lu-8910000000-16a7c44dc6f77f5abd05	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65490

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Halopemide (HMDB0253042)

MOL for HMDB0253042 (Halopemide)

3D MOL for HMDB0253042 (Halopemide)

3D SDF for HMDB0253042 (Halopemide)

3D-SDF for HMDB0253042 (Halopemide)

PDB for HMDB0253042 (Halopemide)

3D PDB for HMDB0253042 (Halopemide)

SMILES for HMDB0253042 (Halopemide)

INCHI for HMDB0253042 (Halopemide)

Structure for HMDB0253042 (Halopemide)

3D Structure for HMDB0253042 (Halopemide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra