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3DMET: B05103
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| Entry |
B05103 |
| Name |
Selenocysteine seleninic acid; Selenocysteine seleninate; 3-Seleninoalanine |
| Formula |
C3H7NO4Se |
| Weight |
200.954 |
| Canonical SMILES |
NC(C[Se](=O)O)C(=O)O |
| InChI |
1/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) |
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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 |
200.0549948
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| LogP(o/w) |
-3.94773
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| SlogP |
-1.6907
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| LogS |
1.07428
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| SMR |
2.90775
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| TPSA (A2) |
100.62
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| Number of rings |
0
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| Number of atoms |
16
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
4
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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 |
9
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| Number of bonds |
15
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| Single bonds |
14
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| Rotatable single bonds |
3
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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) |
123.5
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| ASA (A2) |
309.2889074
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| VSA (A2) |
159.401484
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| Density |
1.619878502
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| Diameter |
5
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| Dipole (debye) |
0.4627822219
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| Globularity |
0.150042827
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| Potential energy (kcal/mol) |
2.436250446
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| angle bend energy |
2.160352794
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| electrostatic energy |
-2.605060411
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| non-bond energy |
1.199246731
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| out-of-plane energy |
0.01366465849
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| solvation energy |
-12.55769272
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| bond stretch-bend energy |
0.2814961856
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| torsion energy |
-1.828621605
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| Van del Waals energy |
3.804307141
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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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