| Entry |
B04317 |
| Name |
trans,trans,cis-Geranylgeranyl diphosphate; trans,trans,cis-Geranylgeranyl pyrophosphate; Geranylneryl diphosphate; 2-cis,6-trans,10-trans-Geranylgeranyl diphosphate |
| Formula |
C20H36O7P2 |
| Weight |
450.194 |
| Canonical SMILES |
C/C=C\1/[C@@H](O)[N@@H+]2[C@H]3C[C@@]45[C@H](OC(=O)C)[C@H]3[C@H]1C[C@H]2[C@@H]5Nc6ccccc64 |
| InChI |
1/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/p+1/b11-3+/t12-,15-,16-,17-,18-,19+,20+,21+/m0/s1 |
| COMPOUND |
C11356 |
|
| Formal charge |
1
|
| Weight |
353.442
|
| LogP(o/w) |
1.315
|
| SlogP |
0.604
|
| LogS |
-2.74948
|
| SMR |
9.56012
|
| TPSA (A2) |
63
|
| Number of rings |
6
|
| Number of atoms |
51
|
| Chiral atoms |
8
|
| H-bond acceptor |
2
|
| H-bond donor |
2
|
| Acidic atoms |
0
|
| Basic atoms |
1
|
| Aromatic atoms |
6
|
| Heavy atoms |
26
|
| Number of bonds |
56
|
| Single bonds |
48
|
| Rotatable single bonds |
1
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
335
|
| ASA (A2) |
568.291
|
| VSA (A2) |
358.274
|
| Density |
1.05204
|
| Diameter |
10
|
| Dipole (debye) |
0
|
| Globularity |
0.113932
|
| Potential energy (kcal/mol) |
92.3346
|
| angle bend energy |
39.4922
|
| electrostatic energy |
-27.6563
|
| non-bond energy |
29.0549
|
| out-of-plane energy |
0.14264
|
| solvation energy |
-66.757
|
| bond stretch-bend energy |
-1.35597
|
| torsion energy |
16.4217
|
| Van del Waals energy |
56.7112
|
|
