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3DMET: B01134
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| Entry |
B01134 |
| Name |
S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine |
| Formula |
C14H20N6O5S |
| Weight |
384.122 |
| Canonical SMILES |
*[NH+](*)[C@H](C(=O)[OH-])C(*)(*)C(*)(*)SC(*)(*)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| InChI |
1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 |
| CASRN® |
979-92-0 |
| COMPOUND |
C00021 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
384.417
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| LogP(o/w) |
-1.79794
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| SlogP |
-3.3931
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| LogS |
1.02093
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| SMR |
8.93961
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| TPSA (A2) |
187.08
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| Number of rings |
3
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| Number of atoms |
46
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| Chiral atoms |
5
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| H-bond acceptor |
6
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| H-bond donor |
3
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| Acidic atoms |
2
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| Basic atoms |
1
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| Aromatic atoms |
9
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| Heavy atoms |
26
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| Number of bonds |
48
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| Single bonds |
37
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| Rotatable single bonds |
7
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
10
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| Volume (A3) |
329.875
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| ASA (A2) |
638.832
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| VSA (A2) |
387.896
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| Density |
1.14092
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| Diameter |
14
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| Dipole (debye) |
0
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| Globularity |
0.0430548
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| Potential energy (kcal/mol) |
129.666
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| angle bend energy |
25.9471
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| electrostatic energy |
-49.3635
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| non-bond energy |
-27.8618
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| out-of-plane energy |
41.7739
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| solvation energy |
-102.746
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| bond stretch-bend energy |
-1.02406
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| torsion energy |
24.8475
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| Van del Waals energy |
21.5017
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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