3D structure for 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL (DB08393)

1587957
  -OEChem-10051721193D

42 45  0     0  0  0  0  0  0999 V2000
   -1.1172    2.2536    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -2.0738    0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    0.0838   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    3.6716    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    2.4633   -0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    0.2374   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.2306   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.9099    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    2.4548    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.1935   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.2681   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.5097    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.9209    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.8585   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.0744   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    0.2827    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.3454   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    3.5751   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.3118    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -3.2494   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.3568   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -0.1065    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -0.0436   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -3.9759   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.2695    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.7908   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4188    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.3072   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.5407    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.6384   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.4050    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.5169   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    4.5162    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -3.8775    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.7666   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -1.3800   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -1.8696   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -0.2827    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.1710   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -5.0588   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -0.5727    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -2.1077    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  1  0  0  0  0
  2 42  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  2  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)

> <INCHI_KEY>
UQHINZSKNAAVOZ-UHFFFAOYSA-N

> <FORMULA>
C20H17N3O2

> <MOLECULAR_WEIGHT>
331.3679

> <EXACT_MASS>
331.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011903488320399849

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14292023038419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.167906404666667

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.91157459614464

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.57378599164659

> <JCHEM_PKA_STRONGEST_BASIC>
3.0858132210959135

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
98.4655

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 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 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL (DB08393)

Structure for 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL (DB08393)