 |
3DMET: B04521
|
 |
|
|
|
| |
| Entry |
B04521 |
| Name |
5-Aminopentanal |
| Formula |
C5H11NO |
| Weight |
101.0841 |
| Canonical SMILES |
NCCCCC=O |
| InChI |
1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
101.148998
|
| LogP(o/w) |
0.101
|
| SlogP |
0.3143
|
| LogS |
0.40009
|
| SMR |
2.89694
|
| TPSA (A2) |
43.09
|
| Number of rings |
0
|
| Number of atoms |
18
|
| Chiral atoms |
0
|
| H-bond acceptor |
2
|
| H-bond donor |
1
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
7
|
| Number of bonds |
17
|
| Single bonds |
16
|
| Rotatable single bonds |
4
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
116.375
|
| ASA (A2) |
307.4354223
|
| VSA (A2) |
149.8139674
|
| Density |
0.8691643234
|
| Diameter |
6
|
| Dipole (debye) |
0.9352712094
|
| Globularity |
0.06958876197
|
| Potential energy (kcal/mol) |
4.385940562
|
| angle bend energy |
2.181032087
|
| electrostatic energy |
0.07670770235
|
| non-bond energy |
4.060250726
|
| out-of-plane energy |
0.0008206847315
|
| solvation energy |
-12.70126807
|
| bond stretch-bend energy |
0.3374238928
|
| torsion energy |
-7.752489725
|
| Van del Waals energy |
3.983543024
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
