3D structure for 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile (DB08347)

46937143
  -OEChem-10051721183D

42 43  0     1  0  0  0  0  0999 V2000
   -0.4599    1.5721   -0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    1.6400   -2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.2611    0.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -0.5141    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -3.3928   -1.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -1.6906    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.0090   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.4872   -1.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2484   -1.8933    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -2.2759    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -2.3587    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    2.1925   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.5897   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.5952   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.6426   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    0.6079    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    2.6441    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.1962   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.6444    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    2.6687    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -2.4074   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.3963   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.4684   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.1462    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    1.9816   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -1.4118    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.9581    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.3780   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -1.6850    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -3.2889    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -2.4334   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.8417    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -3.3896    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4737    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    3.2392   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    2.1611    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.3313   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.4171   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    1.2458   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    3.4840    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    1.6681    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    3.4987    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  3  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CC(=N2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
CQEFAUFOQSCRMZ-LBPRGKRZSA-N

> <FORMULA>
C16H21N3O2

> <MOLECULAR_WEIGHT>
287.3568

> <EXACT_MASS>
287.163376931

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980453862824644

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11225748045953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9723926825351665

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.20327916365146

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.988522518234046

> <JCHEM_PKA_STRONGEST_BASIC>
9.73310369862963

> <JCHEM_POLAR_SURFACE_AREA>
77.64

> <JCHEM_REFRACTIVITY>
83.33420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 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 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile (DB08347)

Structure for 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile (DB08347)