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Showing metabocard for Ecopipam (HMDB0251693)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:11:21 UTC
Update Date2021-09-26 23:03:51 UTC
HMDB IDHMDB0251693
Secondary Accession NumbersNone
Metabolite Identification
Common NameEcopipam
DescriptionCHEMBL59139 belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on CHEMBL59139. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ecopipam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ecopipam 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.
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251693 (Ecopipam)


  Mrv1652309112111112D          

 22 25  0  0  0  0            999 V2000
    5.0020    3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    2.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -0.5418    0.0000 Cl  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251693 (Ecopipam)

HMDB0251693
     RDKit          3D
Ecopipam
 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.5917    3.6789    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    2.4556    0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    2.6088   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.8159    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.3708    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.2004   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.5427   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -2.2459   -1.4441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -2.3070   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -3.6613   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.7144    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.3727    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    0.0193    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -1.0120    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.8872    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.7963    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -2.8222    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.9510   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.0314   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.0485   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.3115   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    1.3417    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    4.5472    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.5640    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    3.9623    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    3.6694   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.2507   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.0033    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.1540   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.4045   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -4.2869   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.3592    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.1052    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -1.8431    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -3.5219    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -3.5470   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.9811   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.0249   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.2817   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.0919   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.5482   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.5357    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 12  5  1  0
 22 13  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
M  END
Download

3D SDF for HMDB0251693 (Ecopipam)


  Mrv1652309112111112D          

 22 25  0  0  0  0            999 V2000
    5.0020    3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    2.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -0.5418    0.0000 Cl  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251693

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3

> <INCHI_KEY>
DMJWENQHWZZWDF-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO

> <MOLECULAR_WEIGHT>
313.83

> <EXACT_MASS>
313.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44082269591645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14,16,18-hexaen-4-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.068652350909085

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.499254840278208

> <JCHEM_PKA_STRONGEST_BASIC>
8.516372946747763

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
91.5984

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14,16,18-hexaen-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251693 (Ecopipam)

HMDB0251693
     RDKit          3D
Ecopipam
 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.5917    3.6789    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    2.4556    0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    2.6088   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.8159    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.3708    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.2004   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.5427   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -2.2459   -1.4441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -2.3070   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -3.6613   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -1.7144    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.3727    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    0.0193    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -1.0120    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.8872    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.7963    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -2.8222    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.9510   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.0314   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.0485   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.3115   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    1.3417    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    4.5472    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    3.5640    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    3.9623    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    3.6694   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.2507   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.0033    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.1540   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.4045   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -4.2869   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.3592    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.1052    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -1.8431    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -3.5219    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -3.5470   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.9811   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.0249   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.2817   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.0919   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.5482   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.5357    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 12  5  1  0
 22 13  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
M  END
Download

PDB for HMDB0251693 (Ecopipam)

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       9.337   6.899   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.844   5.445   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.374   5.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.192   3.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.682   2.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.848   1.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.561  -0.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.107  -0.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.940   0.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.228   2.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925   2.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.754   4.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.343   4.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.103   4.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.274   2.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.034   1.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.205   0.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.616  -0.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.856   0.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.685   1.913   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.819  -2.026   0.000  0.00  0.00           O+0
HETATM   22 Cl   UNK     0      13.727  -1.011   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   15                                                  
CONECT   21    8                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END
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3D PDB for HMDB0251693 (Ecopipam)

COMPND    HMDB0251693
HETATM    1  C1  UNL     1      -0.592   3.679   0.958  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.135   2.456   0.686  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.197   2.609  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.394   1.816   0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.199   0.371   0.077  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.339  -0.200  -0.475  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.350  -1.543  -0.747  1.00  0.00           C  
HETATM    8 CL1  UNL     1       4.798  -2.246  -1.444  1.00  0.00          CL  
HETATM    9  C7  UNL     1       2.260  -2.307  -0.481  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.306  -3.661  -0.770  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.132  -1.714   0.070  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.079  -0.373   0.359  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.191   0.019   0.929  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.249  -1.012   0.685  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.656  -1.887   1.671  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.634  -2.796   1.344  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.178  -2.822   0.079  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.764  -1.951  -0.882  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.787  -1.031  -0.580  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.283  -0.049  -1.555  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.371   1.311  -0.896  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.749   1.342   0.462  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.189   4.547   0.373  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.671   3.564   0.773  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.401   3.962   2.034  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.528   3.669  -0.321  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.036   2.251  -1.259  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.539   2.003   1.383  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.302   2.154  -0.244  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.195   0.405  -0.683  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.517  -4.287  -0.592  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.291  -2.359   0.264  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.127   0.105   2.056  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.215  -1.843   2.647  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.007  -3.522   2.076  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.957  -3.547  -0.181  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.208  -1.981  -1.895  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.007  -0.025  -2.422  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.312  -0.282  -1.984  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.955   2.092  -1.565  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.479   1.548  -0.884  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.613   1.536   1.177  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   22
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6   12
CONECT    6    7   30
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   10   31
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   22   33
CONECT   14   15   15   19
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   42
END
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SMILES for HMDB0251693 (Ecopipam)

CN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C21
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INCHI for HMDB0251693 (Ecopipam)

InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC19H20ClNO
Average Molecular Weight313.83
Monoisotopic Molecular Weight313.123342
IUPAC Name5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14,16,18-hexaen-4-ol
Traditional Name5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14,16,18-hexaen-4-ol
CAS Registry NumberNot Available
SMILES
CN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C21
InChI Identifier
InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3
InChI KeyDMJWENQHWZZWDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Tetralin
  • 2-halophenol
  • Azepine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Aryl chloride
  • Benzenoid
  • Aryl halide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.28ALOGPS
logP4.07ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.5ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity91.6 m³·mol⁻¹ChemAxon
Polarizability34.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-201.72230932474
DeepCCS[M+Na]+177.28730932474
AllCCS[M+H]+174.132859911
AllCCS[M+H-H2O]+170.832859911
AllCCS[M+NH4]+177.232859911
AllCCS[M+Na]+178.132859911
AllCCS[M-H]-179.032859911
AllCCS[M+Na-2H]-178.432859911
AllCCS[M+HCOO]-177.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EcopipamCN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C213750.8Standard polar33892256
EcopipamCN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C212591.8Standard non polar33892256
EcopipamCN1CCC2=CC(Cl)=C(O)C=C2C2C1CCC1=CC=CC=C212616.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ecopipam GC-MS (Non-derivatized) - 70eV, Positivesplash10-0592-1591000000-04d730db5bfd7525e1a92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ecopipam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ecopipam GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ecopipam GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 10V, Positive-QTOFsplash10-03di-0009000000-921ca563aee7981f1bd32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 20V, Positive-QTOFsplash10-03di-0009000000-94c27f3d72c64478e4562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 40V, Positive-QTOFsplash10-01u0-1391000000-7e7f8f397742c3048a3f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 10V, Negative-QTOFsplash10-03di-0009000000-48f8e801a5b0f63cdae22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 20V, Negative-QTOFsplash10-03di-1019000000-ddd443048d3c1334b55e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ecopipam 40V, Negative-QTOFsplash10-001i-7093000000-573a108a73148528f0282021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8037318
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9861622
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]