3D structure for 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE (DB06856)

445849
  -OEChem-10051720523D

52 55  0     1  0  0  0  0  0999 V2000
   -6.0185   -2.0454    1.0882 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.4090   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.3558   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.2135    1.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889    0.7476   -1.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -1.0257   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.1832   -0.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7701   -0.2842   -0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1849   -1.0319   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.7396    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -2.4812   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -2.5737    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.2708   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.9787   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.5949   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.1845    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    1.9469    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    0.8049    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.1554    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.5365    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    0.5914   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.3666    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.3235   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.6519   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.2709    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -0.2463   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -1.1922    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7425   -0.1861   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -0.5583   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.1527    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -0.6057    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940   -1.0091   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.1748   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -1.7870    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -3.0388    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -2.9549   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -3.6201    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -2.2276    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    1.3296   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    1.8746   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.7253   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.2724    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.6264    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    3.2961    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    2.1412   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -0.7753    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    1.4028   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.6413   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -2.0075    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0352    0.7745   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470    1.4269   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5406   -0.8277   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 48  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5 28  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 28  2  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CCCC[C@]1([H])OC1=C(O)C(=CC=C1)C1=CC2=CC(C(N)=N)=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1

> <INCHI_KEY>
HUYQYLFFFNSAAX-BUXKBTBVSA-N

> <FORMULA>
C22H24FN3O2

> <MOLECULAR_WEIGHT>
381.4433

> <EXACT_MASS>
381.185255232

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9884089080503182

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96040128069746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.01368370401357

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.719857839668894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779456073580658

> <JCHEM_PKA_STRONGEST_BASIC>
9.020123420527813

> <JCHEM_POLAR_SURFACE_AREA>
95.12

> <JCHEM_REFRACTIVITY>
117.97699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 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-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE (DB06856)

Structure for 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE (DB06856)