| Entry |
B01882 |
| Name |
CMP-2-aminoethylphosphonate; CMPciliatine |
| Formula |
C11H20N4O10P2 |
| Weight |
430.0655 |
| Canonical SMILES |
NCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(N)nc2=O |
| InChI |
1/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1 |
|
| Formal charge |
0
|
| Weight |
430.2469942
|
| LogP(o/w) |
-4.913
|
| SlogP |
-4.1231
|
| LogS |
0.57045
|
| SMR |
8.7908
|
| TPSA (A2) |
227.46
|
| Number of rings |
2
|
| Number of atoms |
47
|
| Chiral atoms |
6
|
| H-bond acceptor |
11
|
| H-bond donor |
8
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
27
|
| Number of bonds |
48
|
| Single bonds |
45
|
| Rotatable single bonds |
8
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
331.125
|
| ASA (A2) |
656.8972583
|
| VSA (A2) |
397.6610303
|
| Density |
1.299349172
|
| Diameter |
15
|
| Dipole (debye) |
1.875224199
|
| Globularity |
0.05541331704
|
| Potential energy (kcal/mol) |
17.26348102
|
| angle bend energy |
56.02504187
|
| electrostatic energy |
-116.1065256
|
| non-bond energy |
-92.06485793
|
| out-of-plane energy |
40.74328829
|
| solvation energy |
-44.31897405
|
| bond stretch-bend energy |
1.062111137
|
| torsion energy |
-7.121911572
|
| Van del Waals energy |
24.04166764
|
|
