3D structure for 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide (DB07326)

23658582
  -OEChem-10051721003D

41 44  0     0  0  0  0  0  0999 V2000
    4.0856    3.6983   -0.5738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521   -2.7230   -0.6008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -2.1015   -2.1172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -3.1729   -0.3564 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.0762   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    0.7243   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.6184    0.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.1054    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -0.2639    0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -2.5966   -0.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -3.2439    1.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    2.0565    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.2146   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.1739    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.6476   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    3.4415    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.9508    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    3.0309   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.9132   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.2552   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.6897   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -0.9089   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    1.5032    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.3566    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395    0.8495    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -2.1977   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3397    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -1.5836   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -2.2109    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -3.3765    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    4.1395    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    2.6055    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    4.9869   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.6947   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    2.4417    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972   -0.8507    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468    1.2795    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -0.1927    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.9903   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -2.1071    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -4.1980    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  2  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 38  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

> <INCHI_KEY>
FEGRQUWSKADGSP-UHFFFAOYSA-N

> <FORMULA>
C19H11ClF3N5O2

> <MOLECULAR_WEIGHT>
433.771

> <EXACT_MASS>
433.055336943

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3152754894507563e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.200096927087216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.041320004999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.298041227378606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.347395882350636

> <JCHEM_PKA_STRONGEST_BASIC>
0.8178625329003752

> <JCHEM_POLAR_SURFACE_AREA>
92.94000000000001

> <JCHEM_REFRACTIVITY>
105.60370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-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 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide (DB07326)

Structure for 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide (DB07326)