| Entry |
B04991 |
| Name |
Choloyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA |
| Formula |
C45H74N7O20P3S |
| Weight |
1157.39 |
| Canonical SMILES |
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([OH-])[OH-])n2cnc3c(N)ncnc23 |
| InChI |
1/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45,47-48,50,52H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H2,34,37,38)/q-4/t22-,26-,27-,28-,32-/m1/s1 |
| COMPOUND |
C01794 |
|
| Formal charge |
-4
|
| Weight |
959.798
|
| LogP(o/w) |
-2.02094
|
| SlogP |
-3.8785
|
| LogS |
-6.99464
|
| SMR |
20.8509
|
| TPSA (A2) |
368.06
|
| Number of rings |
3
|
| Number of atoms |
114
|
| Chiral atoms |
7
|
| H-bond acceptor |
13
|
| H-bond donor |
5
|
| Acidic atoms |
7
|
| Basic atoms |
0
|
| Aromatic atoms |
9
|
| Heavy atoms |
62
|
| Number of bonds |
116
|
| Single bonds |
102
|
| Rotatable single bonds |
29
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
10
|
|
| Volume (A3) |
813
|
| ASA (A2) |
1452.21
|
| VSA (A2) |
947.669
|
| Density |
1.18552
|
| Diameter |
37
|
| Dipole (debye) |
0
|
| Globularity |
0.0321533
|
| Potential energy (kcal/mol) |
-190.413
|
| angle bend energy |
68.2846
|
| electrostatic energy |
-351.456
|
| non-bond energy |
-292.832
|
| out-of-plane energy |
0.130182
|
| solvation energy |
-675.544
|
| bond stretch-bend energy |
-6.11793
|
| torsion energy |
9.50586
|
| Van del Waals energy |
58.6245
|
|
