3D structure for 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid (DB07945)

9863791
  -OEChem-10051721113D

49 52  0     0  0  0  0  0  0999 V2000
    0.1290   -3.4215   -1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.8920    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.2341   -1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.0427   -0.7881 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.8233    0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.0791   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    0.7582   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    2.3710   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.6984    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    3.5290   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    2.9862    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -0.6218    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    3.9614   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -1.0929   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.1135   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -2.4120    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.5188    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.2238   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -3.2789    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -2.8410    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.9102   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.2072   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.5466    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.5190    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.8587    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.8448    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.5046   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    2.3593   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.5840   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    1.9356   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    1.2036    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    3.2896    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    4.3939   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    3.5027    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    2.7545    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    4.1627   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    4.9168    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.5803   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.0826   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -1.1960    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -4.3130    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -3.5323    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.0498   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.5800    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.1127    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.0977    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -3.7533   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.0587    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003    0.8272    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 47  1  0  0  0  0
  2 21  2  0  0  0  0
  3 27  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 27  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07945

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKBQRPKZHUFGOB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)C1=CC=CC(CN2C3=C(CCCCC3)C3=CC=CC(C(O)=O)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)

> <INCHI_KEY>
GKBQRPKZHUFGOB-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O3

> <MOLECULAR_WEIGHT>
362.4217

> <EXACT_MASS>
362.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996604176778666

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39218239415487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.1892967290000005

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.510861123375161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531132001151925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3408823532486139

> <JCHEM_POLAR_SURFACE_AREA>
85.32

> <JCHEM_REFRACTIVITY>
105.10309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid (DB07945)

Structure for 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid (DB07945)