 |
3DMET: B05175
|
 |
|
|
|
| |
| Entry |
B05175 |
| Name |
Slaframine |
| Formula |
C12H20N2O3 |
| Weight |
240.1474 |
| Canonical SMILES |
CC(=O)NC1CCC2[C@H](CCN2C1)OC(=O)C |
| InChI |
1/C12H20N2O3/c1-8(15)13-10-3-4-11-12(17-9(2)16)5-6-14(11)7-10/h10-12H,3-7H2,1-2H3,(H,13,15)/t10?,11?,12-/m0/s1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
240.3029949
|
| LogP(o/w) |
0.3
|
| SlogP |
0.2909
|
| LogS |
-0.98688
|
| SMR |
6.23707
|
| TPSA (A2) |
58.64
|
| Number of rings |
2
|
| Number of atoms |
37
|
| Chiral atoms |
3
|
| H-bond acceptor |
3
|
| H-bond donor |
1
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
17
|
| Number of bonds |
38
|
| Single bonds |
36
|
| Rotatable single bonds |
2
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
238.75
|
| ASA (A2) |
484.9040723
|
| VSA (A2) |
279.4837199
|
| Density |
1.006504692
|
| Diameter |
10
|
| Dipole (debye) |
1.559039599
|
| Globularity |
0.05957863689
|
| Potential energy (kcal/mol) |
28.18836054
|
| angle bend energy |
12.27938828
|
| electrostatic energy |
-3.143673912
|
| non-bond energy |
16.60040581
|
| out-of-plane energy |
0.01309609949
|
| solvation energy |
-14.52230297
|
| bond stretch-bend energy |
-0.02087648762
|
| torsion energy |
-6.08452674
|
| Van del Waals energy |
19.74407972
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Undefined chiral atoms
|
|
