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3DMET: B02985
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| Entry |
B02985 |
| Name |
Caseadine |
| Formula |
C20H23NO4 |
| Weight |
341.163 |
| Canonical SMILES |
COc1cc2CC[N@@H+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c32)c1O |
| InChI |
1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 |
| CASRN® |
34413-12-2 |
| COMPOUND |
C09377 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
1
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| Weight |
298.362
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| LogP(o/w) |
2.852
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| SlogP |
0.94477
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| LogS |
-2.73083
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| SMR |
8.25505
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| TPSA (A2) |
50.97
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| Number of rings |
4
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| Number of atoms |
42
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| Chiral atoms |
1
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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 |
1
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| Aromatic atoms |
6
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| Heavy atoms |
22
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| Number of bonds |
45
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| Single bonds |
36
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| Rotatable single bonds |
1
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
289.25
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| ASA (A2) |
519.908
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| VSA (A2) |
314.105
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| Density |
1.02802
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| Diameter |
9
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| Dipole (debye) |
0
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| Globularity |
0.139347
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| Potential energy (kcal/mol) |
80.2623
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| angle bend energy |
29.7965
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| electrostatic energy |
1.18507
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| non-bond energy |
42.5503
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| out-of-plane energy |
0.0108777
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| solvation energy |
-81.671
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| bond stretch-bend energy |
1.56807
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| torsion energy |
-0.243179
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| Van del Waals energy |
41.3653
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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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| status |
Completely same chiraliry
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