3D structure for 4-(2-(3-Propyl-(1,2,4)oxadiazol-5-yl)-vinyl)-benzene-1,2-diol (DB17138)

135565531
  -OEChem-11182217143D

32 33  0     0  0  0  0  0  0999 V2000
    2.6796   -1.9032   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    1.9559   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.3050    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.3190   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.4456   -0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    0.7818   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0714    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -0.1266   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    1.7532    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.0183    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.8011   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.1279   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.9104   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.0481   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.1162    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.9436   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.1907    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.2205    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.3524   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    1.7290   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    0.1395    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    1.7167    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    2.6758    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    1.1019    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    2.0131    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.1330   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.9298    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    1.9344   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.9333    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -2.1075    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    2.6567   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127   -1.1547    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=NOC(\C=C\C2=CC(O)=C(O)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c1-2-3-12-14-13(18-15-12)7-5-9-4-6-10(16)11(17)8-9/h4-8,16-17H,2-3H2,1H3/b7-5+

> <INCHI_KEY>
MAWOOXDYMFRJNN-FNORWQNLSA-N

> <FORMULA>
C13H14N2O3

> <MOLECULAR_WEIGHT>
246.266

> <EXACT_MASS>
246.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01848742898990426

> <JCHEM_AVERAGE_POLARIZABILITY>
26.776680152271712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(3-propyl-1,2,4-oxadiazol-5-yl)ethenyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.6261258499999993

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.131255533784698

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.725347602129798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7570578663717975

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
69.34510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-(2-(3-Propyl-(1,2,4)oxadiazol-5-yl)-vinyl)-benzene-1,2-diol (DB17138)

Structure for 4-(2-(3-Propyl-(1,2,4)oxadiazol-5-yl)-vinyl)-benzene-1,2-diol (DB17138)