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Showing metabocard for Drinabant (HMDB0251620)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:59:25 UTC
Update Date2021-09-26 23:03:43 UTC
HMDB IDHMDB0251620
Secondary Accession NumbersNone
Metabolite Identification
Common NameDrinabant
DescriptionDrinabant belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Drinabant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Drinabant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Drinabant 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251620 (Drinabant)


  Mrv1652309112110592D          

 32 35  0  0  0  0            999 V2000
    0.6218   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.1208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.9417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.5333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251620 (Drinabant)

HMDB0251620
     RDKit          3D
Drinabant
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.5726   -2.0596   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -1.9043   -0.3673 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0869   -2.7007    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -2.4439   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.2472    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.3700    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    0.3420    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    0.9221    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.8755    3.4966 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    1.5374    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.5778   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.1716   -0.9826 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.9849   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.5736    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.5588   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.6912   -0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.6946   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -0.4136   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.7275   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.7658   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.5152   -2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -3.8231   -3.5207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.2050   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.1864   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.0715    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.1256    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    2.5050    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    1.7887    2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    2.1957    4.4047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144    0.7388    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    0.3782    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.0153    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.2051   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -3.0334   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.0194   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.1319    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.9958    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.0044   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.6324    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.4219   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.4241   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.6197   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.9548    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -3.8072   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -1.0374   -3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    0.8426   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.6940    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    3.3165    3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108    0.1685    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.4498    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    0.3887    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.1171    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 16 32  1  0
 13  6  1  0
 32 14  1  0
 24 18  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
M  END
Download

3D SDF for HMDB0251620 (Drinabant)


  Mrv1652309112110592D          

 32 35  0  0  0  0            999 V2000
    0.6218   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.1208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.9417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.5333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251620

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3

> <INCHI_KEY>
IQQBRKLVEALROM-UHFFFAOYSA-N

> <FORMULA>
C23H20Cl2F2N2O2S

> <MOLECULAR_WEIGHT>
497.38

> <EXACT_MASS>
496.0590608

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63077507074024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[bis(4-chlorophenyl)methyl]azetidin-3-yl}-N-(3,5-difluorophenyl)methanesulfonamide

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.479154243

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.977158830207054

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
122.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drinabant

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251620 (Drinabant)

HMDB0251620
     RDKit          3D
Drinabant
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.5726   -2.0596   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -1.9043   -0.3673 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0869   -2.7007    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -2.4439   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.2472    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.3700    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    0.3420    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    0.9221    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.8755    3.4966 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    1.5374    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.5778   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.1716   -0.9826 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.9849   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.5736    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.5588   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.6912   -0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.6946   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -0.4136   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.7275   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.7658   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.5152   -2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -3.8231   -3.5207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.2050   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.1864   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.0715    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.1256    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    2.5050    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    1.7887    2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    2.1957    4.4047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144    0.7388    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    0.3782    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.0153    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.2051   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -3.0334   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.0194   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.1319    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.9958    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.0044   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.6324    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.4219   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.4241   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.6197   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.9548    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -3.8072   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -1.0374   -3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    0.8426   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    2.6940    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    3.3165    3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108    0.1685    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.4498    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    0.3887    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.1171    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 16 32  1  0
 13  6  1  0
 32 14  1  0
 24 18  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 32 52  1  0
M  END
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PDB for HMDB0251620 (Drinabant)

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       1.161  -1.559   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.391  -0.226   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.379   1.108   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.724   0.544   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.943  -0.996   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.943  -2.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.146  -3.624   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.943  -4.713   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.032  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.943  -6.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.277  -7.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.277  -8.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.610  -9.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.944  -8.563   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.944  -7.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.610  -6.253   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -6.278  -9.333   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       0.391  -7.023   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.724  -6.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.058  -7.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.058  -8.563   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.724  -9.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.391  -8.563   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       4.392  -9.333   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -2.277  -0.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.610  -0.996   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.944  -0.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.944   1.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.610   2.084   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.277   1.314   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      -3.610   3.624   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      -6.278  -0.996   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   25                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    6                                                       
CONECT   10    8   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   10   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    5   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END
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3D PDB for HMDB0251620 (Drinabant)

COMPND    HMDB0251620
HETATM    1  C1  UNL     1       3.573  -2.060  -1.804  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.502  -1.904  -0.367  1.00  0.00           S  
HETATM    3  O1  UNL     1       3.087  -2.701   0.776  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.173  -2.444  -0.780  1.00  0.00           O  
HETATM    5  N1  UNL     1       2.417  -0.247   0.063  1.00  0.00           N  
HETATM    6  C2  UNL     1       3.658   0.370   0.436  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.029   0.342   1.758  1.00  0.00           C  
HETATM    8  C4  UNL     1       5.218   0.922   2.180  1.00  0.00           C  
HETATM    9  F1  UNL     1       5.553   0.875   3.497  1.00  0.00           F  
HETATM   10  C5  UNL     1       6.043   1.537   1.264  1.00  0.00           C  
HETATM   11  C6  UNL     1       5.690   1.578  -0.070  1.00  0.00           C  
HETATM   12  F2  UNL     1       6.478   2.172  -0.983  1.00  0.00           F  
HETATM   13  C7  UNL     1       4.486   0.985  -0.468  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.267   0.574   0.091  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.336   0.559  -1.102  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.722   0.691  -0.138  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.035   0.695  -0.485  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.672  -0.414  -1.194  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.568  -1.728  -0.807  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.179  -2.766  -1.505  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.927  -2.515  -2.633  1.00  0.00           C  
HETATM   22 CL1  UNL     1      -4.701  -3.823  -3.521  1.00  0.00          CL  
HETATM   23  C15 UNL     1      -4.047  -1.205  -3.042  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.440  -0.186  -2.346  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.849   1.072   0.749  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.436   2.126   1.536  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.152   2.505   2.675  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.290   1.789   2.989  1.00  0.00           C  
HETATM   29 CL2  UNL     1      -5.253   2.196   4.405  1.00  0.00          CL  
HETATM   30  C21 UNL     1      -4.714   0.739   2.218  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.988   0.378   1.090  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.016  -0.015   0.785  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.314  -1.205  -2.463  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.321  -3.033  -2.281  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.599  -2.019  -1.424  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.415  -0.132   2.533  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.983   1.996   1.600  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.192   1.004  -1.500  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.416   1.632   0.398  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.468   1.422  -1.788  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.396  -0.424  -1.611  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.212   1.620  -1.135  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.001  -1.955   0.067  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.072  -3.807  -1.164  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.643  -1.037  -3.935  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.554   0.843  -2.695  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.555   2.694   1.308  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.857   3.317   3.303  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.611   0.169   2.459  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.294  -0.450   0.454  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.079   0.389   1.847  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.065  -1.117   0.760  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   14
CONECT    6    7    7   13
CONECT    7    8   36
CONECT    8    9   10   10
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   13   38
CONECT   14   15   32   39
CONECT   15   16   40   41
CONECT   16   17   32
CONECT   17   18   25   42
CONECT   18   19   19   24
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   23   24   24   45
CONECT   24   46
CONECT   25   26   26   31
CONECT   26   27   47
CONECT   27   28   28   48
CONECT   28   29   30
CONECT   30   31   31   49
CONECT   31   50
CONECT   32   51   52
END
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SMILES for HMDB0251620 (Drinabant)

CS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C1
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INCHI for HMDB0251620 (Drinabant)

InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC23H20Cl2F2N2O2S
Average Molecular Weight497.38
Monoisotopic Molecular Weight496.0590608
IUPAC NameN-{1-[bis(4-chlorophenyl)methyl]azetidin-3-yl}-N-(3,5-difluorophenyl)methanesulfonamide
Traditional Namedrinabant
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C1
InChI Identifier
InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3
InChI KeyIQQBRKLVEALROM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Sulfanilide
  • Halobenzene
  • Aralkylamine
  • Fluorobenzene
  • Chlorobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azetidine
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP5.41ALOGPS
logP5.48ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity122.3 m³·mol⁻¹ChemAxon
Polarizability47.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+205.56230932474
DeepCCS[M-H]-203.16630932474
DeepCCS[M-2H]-236.0530932474
DeepCCS[M+Na]+211.47430932474
AllCCS[M+H]+209.632859911
AllCCS[M+H-H2O]+207.532859911
AllCCS[M+NH4]+211.532859911
AllCCS[M+Na]+212.032859911
AllCCS[M-H]-189.332859911
AllCCS[M+Na-2H]-188.832859911
AllCCS[M+HCOO]-188.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DrinabantCS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C15199.3Standard polar33892256
DrinabantCS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C13256.6Standard non polar33892256
DrinabantCS(=O)(=O)N(C1CN(C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C13424.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Drinabant GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-1295000000-b60037e6d4605469fd6f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Drinabant GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 10V, Positive-QTOFsplash10-000i-0090000000-115090141d773a0ace512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 20V, Positive-QTOFsplash10-000i-0090200000-1609f9ad181476c423c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 40V, Positive-QTOFsplash10-000i-0090000000-2789dfa9ae230ce87f872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 10V, Negative-QTOFsplash10-052b-0060900000-6f94f378d8a1c4b970c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 20V, Negative-QTOFsplash10-0571-3390600000-3379f614ed7e5cbf952b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Drinabant 40V, Negative-QTOFsplash10-002r-5590000000-cebf56533717692f13eb2021-10-12Wishart 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 ID8453947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDrinabant
METLIN IDNot Available
PubChem Compound10278470
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 ]