3D structure for [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE (DB08198)

15942673
  -OEChem-10051721163D

42 44  0     1  0  0  0  0  0999 V2000
   -2.1900   -3.6421    1.7436 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.4490   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.1773   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.2859    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.6273   -0.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -0.0970    0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2995   -0.4607   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.6559   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.8836    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -2.4832    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.6055   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -2.0347   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.5676   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.1092    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.8408   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.6474   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    1.4824   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    3.0241    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.7107    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.3110    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.6438   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -0.2714    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    1.6835   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.7259    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.3055    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -1.1929    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.9722   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.2872   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -2.1392   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.3832   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.3677    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -3.5688   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -4.4020   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -4.4910   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    3.9806    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    3.4322   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -1.1045    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    2.3983   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.0165    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    2.4599   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    0.7569    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269    1.9230   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
JGBBILLMZPWNFU-QGZVFWFLSA-N

> <FORMULA>
C19H18N2O2S

> <MOLECULAR_WEIGHT>
338.423

> <EXACT_MASS>
338.10889852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004079683000447535

> <JCHEM_AVERAGE_POLARIZABILITY>
35.550497545731396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.068486388333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222326470795206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388240192519987

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968934303054835

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
100.60180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-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 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE (DB08198)

Structure for [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE (DB08198)