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3DMET: B05637
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| Entry |
B05637 |
| Name |
Dihydro-NAME; Dihydro-nogalonic acid methyl ester |
| Formula |
C21H18O8 |
| Weight |
398.1002 |
| Canonical SMILES |
COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)O |
| InChI |
1/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3 |
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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 |
398.36699
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| LogP(o/w) |
1.989
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| SlogP |
1.54227
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| LogS |
-3.9158
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| SMR |
9.94269
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| TPSA (A2) |
138.2
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| Number of rings |
3
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| Number of atoms |
47
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| Chiral atoms |
1
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| H-bond acceptor |
7
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| H-bond donor |
3
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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 |
29
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| Number of bonds |
49
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| Single bonds |
33
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| Rotatable single bonds |
5
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
354.25
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| ASA (A2) |
620.7779543
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| VSA (A2) |
387.8748389
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| Density |
1.124536317
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| Diameter |
11
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| Dipole (debye) |
0.4612503772
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| Globularity |
0.05387595711
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| Potential energy (kcal/mol) |
105.8233702
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| angle bend energy |
13.65984466
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| electrostatic energy |
8.875558307
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| non-bond energy |
64.19978509
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| out-of-plane energy |
0.01753702532
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| solvation energy |
-41.4983727
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| bond stretch-bend energy |
5.563264895
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| torsion energy |
11.12701978
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| Van del Waals energy |
55.32422678
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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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