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3DMET: B05645
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| Entry |
B05645 |
| Name |
Anatalline |
| Formula |
C15H17N3 |
| Weight |
239.1422 |
| Canonical SMILES |
C1CC(CC(N1)c2cccnc2)c3cccnc3 |
| InChI |
1/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2 |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
239.3219951
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| LogP(o/w) |
1.607
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| SlogP |
2.7804
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| LogS |
-0.86541
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| SMR |
7.13037
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| TPSA (A2) |
37.81
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| Number of rings |
3
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| Number of atoms |
35
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| Chiral atoms |
2
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| H-bond acceptor |
3
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
12
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| Heavy atoms |
18
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| Number of bonds |
37
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| Single bonds |
25
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| Rotatable single bonds |
2
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
253.25
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| ASA (A2) |
479.7206722
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| VSA (A2) |
279.8903837
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| Density |
0.9450029432
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| Diameter |
10
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| Dipole (debye) |
1.48270215
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| Globularity |
0.1331562208
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| Potential energy (kcal/mol) |
46.68179481
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| angle bend energy |
6.333383887
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| electrostatic energy |
-2.311737563
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| non-bond energy |
36.97993093
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| out-of-plane energy |
0.0004625934695
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| solvation energy |
-23.45714651
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| bond stretch-bend energy |
1.568095974
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| torsion energy |
-7.024405804
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| Van del Waals energy |
39.2916685
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Undefined chiral atoms
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