3D structure for 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID (DB07570)

4369534
  -OEChem-10051721053D

63 67  0     0  0  0  0  0  0999 V2000
   -6.5554   -0.1810   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.3687   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    5.3750    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    6.0060    0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    0.3064    0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.4544   -0.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.4257   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -1.2782    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.2560   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.4816    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -2.2392    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -2.2171   -1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -2.0747   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.8409    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.9398    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    1.4093    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.3635    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -2.1618    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.8750   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    2.7728    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.3969   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    3.6817    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    3.2420   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -2.8032    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.7850   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.6171    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.4852   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -0.3448    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.4745   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -4.0766    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -4.0583   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    5.1090    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -4.7041    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -2.4563   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.2570    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.4748    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.4369   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.2331   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -3.2715    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -2.0672    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -2.0296   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -3.2482   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -1.0884   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -2.8207   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.2598    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.5086    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    1.5660   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    3.0889    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    3.9512   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -2.3271    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.2964   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.4696    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.6533    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204    1.5148   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    0.2430   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -0.1413    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -1.3866    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.5172   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.3678   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -4.5795    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -4.5472   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -5.6956    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    6.3393    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 21  2  0  0  0  0
  3 32  1  0  0  0  0
  3 63  1  0  0  0  0
  4 32  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)C(=C2C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

> <INCHI_KEY>
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O4

> <MOLECULAR_WEIGHT>
446.5381

> <EXACT_MASS>
446.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995814358978241

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78235760005558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.535374885666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.621943794682825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9902113445656506

> <JCHEM_POLAR_SURFACE_AREA>
71.77

> <JCHEM_REFRACTIVITY>
127.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-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 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID (DB07570)

Structure for 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID (DB07570)