3D structure for N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid (DB02698)

4310
  -OEChem-10051720003D

42 45  0     0  0  0  0  0  0999 V2000
    6.3692   -0.0038    0.7512 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.0375    2.0226 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -1.1405    1.9341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.0094    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    3.3591   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -3.4165    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    1.3638    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -1.4235   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.0169   -0.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    1.2369   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -1.2168   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    1.1753   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.1811   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    0.0301   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.3377    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -2.3577    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    2.5085   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.4771   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.0001    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    0.0718   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.0113    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    3.5853    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -3.5936   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    3.6705   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -3.6533   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.0832   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0530   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    2.2768    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -2.3238    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.0206    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.6255   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.5741   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.0327    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.0954   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    4.5082    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -4.5270   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.6427   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -4.6164   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.1155   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.0626   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    3.3110    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -3.3868    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 41  1  0  0  0  0
  6 29  1  0  0  0  0
  6 42  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 24  1  0  0  0  0
 17 31  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)

> <INCHI_KEY>
NQOOJFXBGLOGTC-UHFFFAOYSA-N

> <FORMULA>
C21H12F3NO5

> <MOLECULAR_WEIGHT>
415.3189

> <EXACT_MASS>
415.066757114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997337050055196

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30383770487914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.014861770333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.55199521968476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946818512452963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8038203617991058

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
99.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 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 N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid (DB02698)

Structure for N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid (DB02698)