3D structure for (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07113)

20843156
  -OEChem-10051720563D

59 62  0     1  0  0  0  0  0999 V2000
   -7.0534    0.0330    2.1398 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    2.5335   -1.7738 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    1.3175    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.3498   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -4.8399   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -0.7103   -1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.0544    0.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    1.5475   -0.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.4155   -1.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.6790   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    0.1623   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.1231    0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1652   -1.5980   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.7013   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    1.1491    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -2.8585   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    0.1024   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.0073    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.5310    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    2.0672    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.9905    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.9268    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -3.7000   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.1588    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    1.3576   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    0.0828    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    1.6061   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.6269    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    0.4632    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.7380   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    1.2907    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.0353    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    0.7645   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -5.6816    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -0.5260    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.8903   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -1.0529   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -3.4668   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -2.6381   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.6231   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    2.8415    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    2.7063    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -3.1297    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -4.0204   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.7161   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -0.5625    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -0.7119    2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.1160    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595    1.5868    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -2.0285    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.5926    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -2.5844    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9041   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    2.1435   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -6.5366    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -6.0520   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -5.1450    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    0.1033    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    1.1936   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 33  2  0  0  0  0
  8 27  2  0  0  0  0
  8 33  1  0  0  0  0
  9 27  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 33  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

> <INCHI_KEY>
KHZQOXQOUCGGGA-NRFANRHFSA-N

> <FORMULA>
C24H25F2N5O3

> <MOLECULAR_WEIGHT>
469.4838

> <EXACT_MASS>
469.192546101

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832913956087528

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5089405693672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.024510179333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.24602325656021

> <JCHEM_PKA_STRONGEST_BASIC>
7.774410326905801

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
125.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-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 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07113)

Structure for (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE (DB07113)