3D structure for 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol (DB03996)

5288685
  -OEChem-10051720263D

37 39  0     1  0  0  0  0  0999 V2000
    2.3908    0.4523    2.3201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    2.9325   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -2.7278    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    1.5987   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3786    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    0.6245   -1.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2362   -0.1200   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.4041   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.2855   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.1425   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    2.6698    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -1.0967    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.3086   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.1644    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -0.6505   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.9342    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -1.1461   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    3.5351    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.9588    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.6896    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.1757   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -1.1952   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.1826   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.2107   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -1.2105   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.0882    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.3194   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.6426   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -1.1652   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    3.9838    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.9390    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    4.3374    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -2.6069    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -0.7121    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -1.5676   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -1.6036    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.2397    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03996

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
QBZAPFWYAPXRGQ-KRWDZBQOSA-N

> <FORMULA>
C17H15ClN2O2

> <MOLECULAR_WEIGHT>
314.766

> <EXACT_MASS>
314.082205441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003995969290119552

> <JCHEM_AVERAGE_POLARIZABILITY>
32.242048129274565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.2008428459999996

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396614345029937

> <JCHEM_PKA_STRONGEST_BASIC>
0.35321257164481484

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
85.4893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-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 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol (DB03996)

Structure for 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol (DB03996)