| Entry |
B01387 |
| Name |
Streptidine 6-phosphate |
| Formula |
C8H21N6O7P |
| Weight |
344.1209 |
| Canonical SMILES |
NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=[NH2+])N)[C@H]1O |
| InChI |
1/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 |
|
| Formal charge |
2
|
| Weight |
344.2649954
|
| LogP(o/w) |
-4.789
|
| SlogP |
-9.4456
|
| LogS |
0.6909
|
| SMR |
7.0338
|
| TPSA (A2) |
254.73
|
| Number of rings |
1
|
| Number of atoms |
43
|
| Chiral atoms |
6
|
| H-bond acceptor |
7
|
| H-bond donor |
6
|
| Acidic atoms |
0
|
| Basic atoms |
6
|
| Aromatic atoms |
0
|
| Heavy atoms |
22
|
| Number of bonds |
43
|
| Single bonds |
41
|
| Rotatable single bonds |
4
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
266.875
|
| ASA (A2) |
512.7521576
|
| VSA (A2) |
317.1047899
|
| Density |
1.289985932
|
| Diameter |
9
|
| Dipole (debye) |
3.61534949
|
| Globularity |
0.0645791705
|
| Potential energy (kcal/mol) |
-190.1612072
|
| angle bend energy |
15.46247674
|
| electrostatic energy |
-236.1497983
|
| non-bond energy |
-194.5379141
|
| out-of-plane energy |
0.3541426016
|
| solvation energy |
-144.1960105
|
| bond stretch-bend energy |
-1.433008841
|
| torsion energy |
-19.18019507
|
| Van del Waals energy |
41.61188424
|
|
