3D structure for 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine (DB02463)

1507
  -OEChem-10051719563D

33 35  0     0  0  0  0  0  0999 V2000
   -2.8471    2.0177    0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    1.0215   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.7565    0.4317 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8423    0.3796   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.4889    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.8508   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -0.1606   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -1.1147    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.2710   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.9349    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    1.7704   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.0262   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    1.3051   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.8176    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -1.4866   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.4767    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.6910    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.6133   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -0.5246   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.1535    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.8972   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.9774    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    2.8069   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.0379   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.3505   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.5304    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -2.5589   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4558   -0.6231   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   -2.0576    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -2.4633    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    1.3566   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.0489    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    2.6469    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB02463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1

> <INCHI_KEY>
JPGNPKIYCTXJPG-UHFFFAOYSA-O

> <FORMULA>
C15H14N3O

> <MOLECULAR_WEIGHT>
252.2912

> <EXACT_MASS>
252.113687085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997656297654754

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0383330623845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.7667287582059692

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.062300000287326

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.640586062192057

> <JCHEM_PKA_STRONGEST_BASIC>
11.225451148972454

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
86.61160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-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 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine (DB02463)

Structure for 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine (DB02463)