3D structure for 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one (DB08379)

24875319
  -OEChem-10051721193D

35 37  0     0  0  0  0  0  0999 V2000
    3.1829   -2.8463   -1.5890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    0.0073    1.7547 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.5957    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    2.1206   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.9131   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.0144   -0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4426    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.7846    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -1.0291    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.4608    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -1.3504    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -2.8615   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.4272   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -3.1827   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.9491    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.7545    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    1.8076    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.3295   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    1.1784   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.6919    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.5394   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    3.0530    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    3.4768   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -2.3452    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.0389    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -3.4582   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -4.0245   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    1.2528    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    2.8604    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.4088   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.4701   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.3673    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    2.8695   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    3.7828    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    4.5366   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  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  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(CC2=NNC(=O)C=C2)C=CC(Cl)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

> <INCHI_KEY>
NOVPOXGMADEKPP-UHFFFAOYSA-N

> <FORMULA>
C17H12ClFN2O2

> <MOLECULAR_WEIGHT>
330.741

> <EXACT_MASS>
330.05713355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004103150411946184

> <JCHEM_AVERAGE_POLARIZABILITY>
31.182826165604133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.784475998999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.386703891611889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.373575779595828

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
86.42129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 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 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one (DB08379)

Structure for 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one (DB08379)