3D structure for 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol (DB07969)

25113181
  -OEChem-10051721123D

47 50  0     0  0  0  0  0  0999 V2000
    5.5715   -0.3219   -0.0545 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -2.0240    1.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -2.2737   -0.9246 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    4.7284    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -1.0951    0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -0.4166   -0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.3087   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.9235    0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    0.1943    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.7213   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    0.0977    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -1.7551   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.3353    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1629   -0.4528    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.5870   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -2.6243    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.9112    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.4368   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -2.1626    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.1745   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -1.1308    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.8156   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -1.4294    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    2.6189    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    2.3370   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.9435    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    3.6617   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.4649   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.4957    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.9685   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -1.1568   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -2.7491   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.5460    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.0993    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -2.1391   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -2.4582    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    0.5524    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578   -1.1085    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651   -0.8024   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -3.4699    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -3.1860    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.9887   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.2154    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    1.7242   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    4.0677   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    5.4961   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    4.2074    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  4 47  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=C(C=C2N=C1)C(F)(F)F)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3

> <INCHI_KEY>
QNCYYRHIUFGGJX-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N4O

> <MOLECULAR_WEIGHT>
388.3863

> <EXACT_MASS>
388.151095865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7515275432965237

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83631014238915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.070207859666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.753920323612041

> <JCHEM_PKA_STRONGEST_BASIC>
7.484784073175983

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
101.33340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 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 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol (DB07969)

Structure for 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol (DB07969)