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3DMET: B05606
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| Entry |
B05606 |
| Name |
AminoDAHP |
| Formula |
C7H14NO9P |
| Weight |
287.0406 |
| Canonical SMILES |
NC(O)(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O |
| InChI |
1/C7H14NO10P/c8-7(14,1-3(9)6(12)13)5(11)4(10)2-18-19(15,16)17/h4-5,10-11,14H,1-2,8H2,(H,12,13)(H2,15,16,17) |
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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 |
303.1599946
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| LogP(o/w) |
-4.098
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| SlogP |
-4.5616
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| LogS |
1.47561
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| SMR |
5.57202
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| TPSA (A2) |
207.84
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| Number of rings |
0
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| Number of atoms |
33
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| Chiral atoms |
3
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| H-bond acceptor |
11
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| H-bond donor |
9
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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 |
19
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| Number of bonds |
32
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| Single bonds |
30
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| Rotatable single bonds |
8
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
224
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| ASA (A2) |
480.9974573
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| VSA (A2) |
278.7344442
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| Density |
1.353392834
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| Diameter |
10
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| Dipole (debye) |
1.365433146
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| Globularity |
0.03796259787
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| Potential energy (kcal/mol) |
-25.88193363
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| angle bend energy |
31.88176505
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| electrostatic energy |
-63.1081112
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| non-bond energy |
-43.7265528
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| out-of-plane energy |
0.002056108679
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| solvation energy |
-25.59241181
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| bond stretch-bend energy |
-0.2357477068
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| torsion energy |
-25.53102831
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| Van del Waals energy |
19.38155841
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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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| judged as |
Undefined chiral atoms
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