3D structure for 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one (DB07535)

11651760
  -OEChem-10051721043D

33 35  0     0  0  0  0  0  0999 V2000
   -4.4498   -0.8440   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.6961   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.0302    1.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.5669    0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.1237    1.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    2.5710   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.6349   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    2.3800    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.4443   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.4022   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.1018    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    1.0311    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    2.0032    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.1460    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.1908    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.1553   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    0.7717   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.2358    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.6117   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    2.4710   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    3.6066   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.5621    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    3.1554    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.1061   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    2.9637    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    1.4453    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -2.2020   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.2623    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.2541    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -3.1263   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    1.5205   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -3.0884    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.8446    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(CCC2=CC3=C(C=CN3)C=C2)=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)

> <INCHI_KEY>
VRAZIAJSKFRSIP-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O

> <MOLECULAR_WEIGHT>
254.2872

> <EXACT_MASS>
254.11676109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06668723417987064

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36504751717363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.616266915666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.589424882912887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.145730170477472

> <JCHEM_PKA_STRONGEST_BASIC>
2.599784597460144

> <JCHEM_POLAR_SURFACE_AREA>
83.27000000000001

> <JCHEM_REFRACTIVITY>
74.27409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-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 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one (DB07535)

Structure for 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one (DB07535)