3D structure for 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE (DB07117)

10072851
  -OEChem-10051720563D

56 60  0     0  0  0  0  0  0999 V2000
    0.4721   -2.0448   -2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -2.0968    2.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -5.6705   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.3008    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -0.6671    0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    1.2839   -0.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -3.8354   -1.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -3.8624    1.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    3.6085   -0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    2.0839    0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -1.8401    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.1884   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.0442    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    1.5082   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.0898   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.4302    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -2.5624   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -2.5915    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    2.3588   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.1941   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.2909    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -4.5322    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.8139   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.0894    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.6721    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    4.6266    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    3.1486    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    4.4552    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    1.0366    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    1.7149   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.6595    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    3.0621   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    3.0067    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    3.7079   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.4468   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.2219   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -2.0451   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.0336    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    2.0390   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    2.1362   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -0.2155   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -0.3638   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -4.3173   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -4.3637    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -3.1072   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    0.3110    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -2.4144   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.9675    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    5.6172    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540    2.9149    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    5.2904    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.2290   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301    1.1150    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    3.6069   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1638    3.5094    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841    4.7564   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 19  2  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(=O)C(N2CCN(CC2)C2=NC=CC=N2)(C(=O)N1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)

> <INCHI_KEY>
FMKQJGOROFNCGM-UHFFFAOYSA-N

> <FORMULA>
C24H22N6O4

> <MOLECULAR_WEIGHT>
458.4693

> <EXACT_MASS>
458.170253222

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6797046154589758

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22523102571324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.516778665333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.32698927900372

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.674638144281128

> <JCHEM_PKA_STRONGEST_BASIC>
3.1513855419492205

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999999

> <JCHEM_REFRACTIVITY>
123.01679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 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 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE (DB07117)

Structure for 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE (DB07117)