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3DMET: B05099
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| Entry |
B05099 |
| Name |
gamma-Glutamyl-Se-methylselenocysteine; 5-L-Glutamyl-Se-methylselenocysteine |
| Formula |
C9H16N2O5Se |
| Weight |
312.0224 |
| Canonical SMILES |
C[Se]CC(NC(=O)CCC(N)C(=O)O)C(=O)O |
| InChI |
1/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) |
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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 |
0
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| Weight |
311.1989925
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| LogP(o/w) |
-4.51373
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| SlogP |
-1.0815
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| LogS |
0.58208
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| SMR |
6.08367
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| TPSA (A2) |
129.72
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| Number of rings |
0
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| Number of atoms |
33
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| Chiral atoms |
2
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| H-bond acceptor |
6
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
17
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| Number of bonds |
32
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| Single bonds |
29
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| Rotatable single bonds |
8
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
235.5
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| ASA (A2) |
504.4170182
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| VSA (A2) |
287.3190882
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| Density |
1.32143946
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| Diameter |
10
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| Dipole (debye) |
0.8291569845
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| Globularity |
0.06214886343
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| Potential energy (kcal/mol) |
14.14481871
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| angle bend energy |
4.9481479
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| electrostatic energy |
-6.305788931
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| non-bond energy |
6.148202943
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| out-of-plane energy |
0.07643533899
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| solvation energy |
-16.80256434
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| bond stretch-bend energy |
0.5968023872
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| torsion energy |
0.9269432008
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| Van del Waals energy |
12.45399187
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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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