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3DMET: B04411
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| Entry |
B04411 |
| Name |
4,21-Dehydrocorynantheine aldehyde |
| Formula |
C21H23N2O3 |
| Weight |
351.171 |
| Canonical SMILES |
COC(=O)/C(=C\O)/[C@H]1C[C@@H]2[N+](=C[C@@H]1C=C)CCc3c2[nH]c4ccccc34 |
| InChI |
1/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 |
| CASRN® |
85925-15-1 |
| COMPOUND |
C11679 |
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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 |
351.426
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| LogP(o/w) |
2.574
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| SlogP |
3.38087
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| LogS |
-2.95418
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| SMR |
10.0568
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| TPSA (A2) |
65.33
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| Number of rings |
4
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| Number of atoms |
49
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| Chiral atoms |
3
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| H-bond acceptor |
2
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
9
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| Heavy atoms |
26
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| Number of bonds |
52
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| Single bonds |
38
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| Rotatable single bonds |
3
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
10
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| Volume (A3) |
346.875
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| ASA (A2) |
610.601
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| VSA (A2) |
376.031
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| Density |
1.01312
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| Diameter |
11
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| Dipole (debye) |
0
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| Globularity |
0.181829
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| Potential energy (kcal/mol) |
61.2723
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| angle bend energy |
15.1122
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| electrostatic energy |
-8.14678
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| non-bond energy |
42.1131
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| out-of-plane energy |
0.0607098
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| solvation energy |
-62.4293
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| bond stretch-bend energy |
0.178863
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| torsion energy |
-2.98248
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| Van del Waals energy |
50.2599
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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