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3DMET: B05100
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| Entry |
B05100 |
| Name |
Selenohomocysteine |
| Formula |
C4H9NO2Se |
| Weight |
182.9799 |
| Canonical SMILES |
NC(CC[SeH])C(=O)O |
| InChI |
1/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) |
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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 |
182.0839953
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| LogP(o/w) |
-3.16673
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| SlogP |
-0.5123
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| LogS |
0.02108
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| SMR |
3.19012
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| TPSA (A2) |
63.32
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| Number of rings |
0
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| Number of atoms |
17
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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 |
0
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| Aromatic atoms |
0
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| Heavy atoms |
8
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| Number of bonds |
16
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| Single bonds |
15
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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) |
128
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| ASA (A2) |
316.587312
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| VSA (A2) |
160.5568047
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| Density |
1.422531215
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| Diameter |
5
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| Dipole (debye) |
0.5662308989
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| Globularity |
0.1270659428
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| Potential energy (kcal/mol) |
12.52156208
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| angle bend energy |
2.659827043
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| electrostatic energy |
5.751684504
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| non-bond energy |
10.50539196
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| out-of-plane energy |
0.03561742019
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| solvation energy |
-12.07836848
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| bond stretch-bend energy |
0.377630461
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| torsion energy |
-3.941739942
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| Van del Waals energy |
4.753707457
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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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