3D structure for 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL (DB07712)

11149479
  -OEChem-10051721073D

33 35  0     0  0  0  0  0  0999 V2000
   -5.4019   -0.6726   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    0.1903   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.3034   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.4632    0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -0.7580   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.2438   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.1172   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    1.1581    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.2751   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.9551   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.9688    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -2.9730    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.1195   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.2741    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.5243   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.0020    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.4958   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.0306    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.2184   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.6286   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -2.0874   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -2.0083   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    3.0239    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -2.5371    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -3.9750    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -3.0756    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.8355    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.7413   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.1946    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.6912   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.2467    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078   -1.6175   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    0.3841   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C2C=C(O)C=CC2=NN1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

> <INCHI_KEY>
XBMVVMYGKMGLJX-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004333888375923107

> <JCHEM_AVERAGE_POLARIZABILITY>
27.52890567320131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.5493444793333326

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565219406006308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391535525737241

> <JCHEM_PKA_STRONGEST_BASIC>
1.401713801438978

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
74.13340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 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 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL (DB07712)

Structure for 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL (DB07712)