3D structure for 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline (DB08386)

11610553
  -OEChem-10051721193D

47 51  0     0  0  0  0  0  0999 V2000
   -1.4481    0.9154   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    2.5365   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    2.4419    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.5371    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -3.8008    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    1.3308   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    1.2242   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    0.3814    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.0343    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.1866    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    1.1579   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.0169   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    0.7291    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.8834    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    0.3730   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.0825    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.0540   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.1232    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -0.7158    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087    1.8555    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    1.6683    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -1.7141    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.7416   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431    0.1498   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -2.0022    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407   -1.1473   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836   -2.2244   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -3.0832    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -3.1095   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.2369    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.1853   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    3.4610   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.0211    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.8071    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    1.0603    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    1.0025   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.7611    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.8562    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3929    2.5385   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -1.2006    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.2501   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3227    0.9861   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -2.8629    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1919   -1.3159   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632   -3.2398   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -3.6570    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -3.7042   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5 28  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 28  1  0  0  0  0
 22 40  1  0  0  0  0
 23 29  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08386

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(OC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1)C1=CC=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

> <INCHI_KEY>
VRWJZGHUCOFGPZ-UHFFFAOYSA-N

> <FORMULA>
C24H18N4O

> <MOLECULAR_WEIGHT>
378.4259

> <EXACT_MASS>
378.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00205632659046288

> <JCHEM_AVERAGE_POLARIZABILITY>
41.347546901951404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.545986828

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.980507716464487

> <JCHEM_PKA_STRONGEST_BASIC>
4.319825683786685

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
111.96379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 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 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline (DB08386)

Structure for 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline (DB08386)