3D structure for (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime (DB08197)

46937132
  -OEChem-10051721163D

45 48  0     1  0  0  0  0  0999 V2000
    5.5268   -2.2493   -0.7852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -1.0591    3.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.2123   -2.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -0.6871    2.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    0.2595   -0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.4517   -2.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    3.5002   -0.9595 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.5810    0.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6896   -0.9177   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.2089    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.0012   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.4895   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -0.7450    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.4208    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.0690   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.3551   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -0.0348    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -0.4907   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    1.3433    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -2.7766   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.1511   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    0.0827    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -1.8444   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.9046    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    2.1765   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    3.2628    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    4.0101    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.5042    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -0.4172   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.9943   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.3048    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.9212    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -3.1022   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    0.2213   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -3.8305   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -0.8807    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    0.3917    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.8452    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    1.2970    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.8004   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    0.7302   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    0.3851   -3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    3.7217    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.9823    4.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    5.0736    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2 44  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  2  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

> <INCHI_KEY>
KYIXUSLGFINPTC-WVFAEZDRSA-N

> <FORMULA>
C20H18FN5O

> <MOLECULAR_WEIGHT>
363.3882

> <EXACT_MASS>
363.149538428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06548730444827693

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06452555763505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.215318233333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.249503303319575

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153164038610292

> <JCHEM_PKA_STRONGEST_BASIC>
4.907625701002395

> <JCHEM_POLAR_SURFACE_AREA>
97.28

> <JCHEM_REFRACTIVITY>
101.46610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-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 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime (DB08197)

Structure for (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime (DB08197)