 |
3DMET: B05106
|
 |
|
|
|
| |
| Entry |
B05106 |
| Name |
Selenomethionine Se-oxide |
| Formula |
C5H11NO3Se |
| Weight |
212.9904 |
| Canonical SMILES |
C[Se](=O)CCC(N)C(=O)O |
| InChI |
1/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
212.1099946
|
| LogP(o/w) |
-3.20473
|
| SlogP |
-0.1598
|
| LogS |
0.78189
|
| SMR |
3.73397
|
| TPSA (A2) |
80.39
|
| Number of rings |
0
|
| Number of atoms |
21
|
| Chiral atoms |
2
|
| H-bond acceptor |
4
|
| H-bond donor |
3
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
10
|
| Number of bonds |
20
|
| Single bonds |
19
|
| Rotatable single bonds |
4
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
152.25
|
| ASA (A2) |
359.4449659
|
| VSA (A2) |
191.220443
|
| Density |
1.393169095
|
| Diameter |
6
|
| Dipole (debye) |
0.7207837189
|
| Globularity |
0.09695042571
|
| Potential energy (kcal/mol) |
9.113970005
|
| angle bend energy |
2.576393548
|
| electrostatic energy |
4.39463677
|
| non-bond energy |
10.16848831
|
| out-of-plane energy |
0.0201018078
|
| solvation energy |
-9.837592899
|
| bond stretch-bend energy |
0.3685571233
|
| torsion energy |
-4.949595124
|
| Van del Waals energy |
5.773851537
|
|
|
Three-dimensionalizing operation
|
| converted by |
CORINA
|
| confirmed by |
InChI
|
| judged as |
Undefined chiral atoms
|
|
