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3DMET: B01004
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| Entry |
B01004 |
| Name |
6-Methylpretetramide |
| Formula |
C20H15NO6 |
| Weight |
365.0899 |
| Canonical SMILES |
Cc1c2cccc(O)c2c(O)c3c(O)c4c(O)c(C(=O)N)c(O)cc4cc13 |
| InChI |
1/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27) |
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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 |
365.3409911
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| LogP(o/w) |
3.327
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| SlogP |
3.08152
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| LogS |
-5.93481
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| SMR |
10.05389
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| TPSA (A2) |
144.24
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| Number of rings |
4
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| Number of atoms |
42
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| Chiral atoms |
0
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| H-bond acceptor |
6
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
18
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| Heavy atoms |
27
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| Number of bonds |
45
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| Single bonds |
23
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
21
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| Volume (A3) |
311.625
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| ASA (A2) |
542.0586437
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| VSA (A2) |
329.1800874
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| Density |
1.172373819
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| Diameter |
11
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| Dipole (debye) |
0.9926222385
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| Globularity |
0.01409862047
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| Potential energy (kcal/mol) |
106.100761
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| angle bend energy |
12.54298003
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| electrostatic energy |
-26.87485303
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| non-bond energy |
58.91909464
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| out-of-plane energy |
0.04498614366
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| solvation energy |
-31.8480528
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| bond stretch-bend energy |
3.821920689
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| torsion energy |
20.44158268
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| Van del Waals energy |
85.79394767
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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 |
Completely same chiraliry
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