3D structure for (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine (DB07193)

11710963
  -OEChem-10051720583D

43 46  0     1  0  0  0  0  0999 V2000
   -6.5772   -0.5931   -0.0056 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.8984   -2.4417 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -1.4633    2.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -0.9430   -0.0168 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -2.0363    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    0.2803    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.6724    0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    2.6753    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -1.3902   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.4204   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4355    1.4426    0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0395   -0.8589   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.8225    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.5566   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.0542   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.6342    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -0.6689   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    1.5844    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3211   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.5466    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -1.0635   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -0.1262    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.1748    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.8832    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.0158   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -0.6179   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.2173   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.8776   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    0.9932    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.4699    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.4810   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    2.3400    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.4805   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    3.0853   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.4624    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    2.5962    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.7573    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -2.0752   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    1.9030    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336    0.1903   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -0.7991   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0899   -0.4921   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122    0.8528   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

> <INCHI_KEY>
HJJAYSSCWGUPKO-ABAIWWIYSA-N

> <FORMULA>
C18H16F3N3O2S

> <MOLECULAR_WEIGHT>
395.399

> <EXACT_MASS>
395.091532076

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990155450093148

> <JCHEM_AVERAGE_POLARIZABILITY>
37.979079666358956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8632221709999994

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.173943707070027

> <JCHEM_PKA_STRONGEST_BASIC>
9.71424681491581

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
94.04059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-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 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine (DB07193)

Structure for (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine (DB07193)