| Entry |
B01883 |
| Name |
CMP-N-trimethyl-2-aminoethylphosphonate; CMP-2-trimethylaminoethylphosphonate |
| Formula |
C14H27N4O10P2 |
| Weight |
473.1202 |
| Canonical SMILES |
C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(N)nc2=O |
| InChI |
1/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 |
|
| Formal charge |
1
|
| Weight |
473.3359932
|
| LogP(o/w) |
-4.441
|
| SlogP |
-3.3756
|
| LogS |
0.4943
|
| SMR |
10.1753
|
| TPSA (A2) |
201.44
|
| Number of rings |
2
|
| Number of atoms |
57
|
| Chiral atoms |
6
|
| H-bond acceptor |
10
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
1
|
| Aromatic atoms |
0
|
| Heavy atoms |
30
|
| Number of bonds |
58
|
| Single bonds |
55
|
| Rotatable single bonds |
9
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
389.5
|
| ASA (A2) |
721.434338
|
| VSA (A2) |
454.9807805
|
| Density |
1.215240035
|
| Diameter |
16
|
| Dipole (debye) |
7.966998793
|
| Globularity |
0.05233232584
|
| Potential energy (kcal/mol) |
-51.59154805
|
| angle bend energy |
29.44330972
|
| electrostatic energy |
-114.9424922
|
| non-bond energy |
-80.84781736
|
| out-of-plane energy |
0.01622089216
|
| solvation energy |
-72.9622914
|
| bond stretch-bend energy |
-1.163541528
|
| torsion energy |
-5.974523755
|
| Van del Waals energy |
34.09467481
|
|
