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3DMET: B05097
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| Entry |
B05097 |
| Name |
Se-Methylselenomethionine |
| Formula |
C6H14NO2Se |
| Weight |
212.019 |
| Canonical SMILES |
C[Se+](C)CCC(N)C(=O)O |
| InChI |
1/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1 |
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2D and 3D structures/descriptors
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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 |
211.1459947
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| LogP(o/w) |
-3.37773
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| SlogP |
0.5428
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| LogS |
0.76279
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| SMR |
4.25172
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| TPSA (A2) |
63.32
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| Number of rings |
0
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| Number of atoms |
24
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| Chiral atoms |
1
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
10
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| Number of bonds |
23
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| Single bonds |
22
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| Rotatable single bonds |
4
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
166.875
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| ASA (A2) |
376.174949
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| VSA (A2) |
206.7564911
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| Density |
1.265294351
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| Diameter |
6
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| Dipole (debye) |
2.465300903
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| Globularity |
0.07298047868
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| Potential energy (kcal/mol) |
12.41905825
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| angle bend energy |
2.881996598
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| electrostatic energy |
6.815376684
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| non-bond energy |
11.882585
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| out-of-plane energy |
0.04197008134
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| solvation energy |
-78.94320081
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| bond stretch-bend energy |
0.3837164501
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| torsion energy |
-3.625409912
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| Van del Waals energy |
5.06720832
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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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| judged as |
Undefined chiral atoms
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