| Entry |
B01125 |
| Name |
ATP; Adenosine 5'-triphosphate |
| Formula |
C10H16N5O13P3 |
| Weight |
506.996 |
| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](=O)([OH-])O[P@](=O)([OH-])OP(=O)([OH-])[OH-])[C@@H](O)[C@H]3O |
| InChI |
1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-19,21,23H,1H2,(H2,11,12,13)/q-4/t4-,6-,7-,10-/m1/s1 |
| CASRN® |
56-65-5 |
| COMPOUND |
C00002 |
|
| Formal charge |
-4
|
| Weight |
503.15
|
| LogP(o/w) |
-5.16994
|
| SlogP |
-7.2721
|
| LogS |
-0.6115
|
| SMR |
8.4652
|
| TPSA (A2) |
266.49
|
| Number of rings |
3
|
| Number of atoms |
43
|
| Chiral atoms |
6
|
| H-bond acceptor |
7
|
| H-bond donor |
3
|
| Acidic atoms |
7
|
| Basic atoms |
0
|
| Aromatic atoms |
9
|
| Heavy atoms |
31
|
| Number of bonds |
45
|
| Single bonds |
35
|
| Rotatable single bonds |
8
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
10
|
|
| Volume (A3) |
348.125
|
| ASA (A2) |
681.481
|
| VSA (A2) |
413.934
|
| Density |
1.4569
|
| Diameter |
15
|
| Dipole (debye) |
0
|
| Globularity |
0.0602754
|
| Potential energy (kcal/mol) |
-69.846
|
| angle bend energy |
80.9538
|
| electrostatic energy |
-267.691
|
| non-bond energy |
-242.548
|
| out-of-plane energy |
40.6867
|
| solvation energy |
-958.339
|
| bond stretch-bend energy |
-2.68601
|
| torsion energy |
25.3734
|
| Van del Waals energy |
25.1429
|
|
