3D structure for 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol (DB08442)

25058141
  -OEChem-10051721203D

41 43  0     1  0  0  0  0  0999 V2000
    0.1309   -0.2941   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.9915    0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -0.5021    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.9704    0.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.2921   -0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8686    2.3946    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    2.0916    2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.5965    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.1056    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.2240   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    0.0297   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.9178    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.0202   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.0695   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.1136   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -2.0172    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.0930    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.0785    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.9432   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -1.2542    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    0.7675   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -0.3311   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.6903   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    3.3712    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    2.4373    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3047    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.9653    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.8871    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    2.4295    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.8891    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -1.1450   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    0.9693   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    1.1232   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    2.0926   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -2.8131    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -2.9490    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    1.8033   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -2.1125    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.4901   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.7778    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -1.3118    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 22  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08442

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

> <INCHI_KEY>
TWODFUZHWYZBHZ-MRXNPFEDSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.3484

> <EXACT_MASS>
297.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09305295328580422

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731671243260877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
4.017566641666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.407993786956858

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0171688369691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5237014626211087

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
85.75659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol (DB08442)

Structure for 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol (DB08442)