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3DMET: B01760
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| Entry |
B01760 |
| Name |
P1,P4-Bis(5'-xanthosyl) tetraphosphate; XppppX |
| Formula |
C20H26N8O23P4 |
| Weight |
870.006 |
| Canonical SMILES |
OC[C@H](O)[C@@H](O)/C(=C(\O)/C(=O)[OH-])/O |
| InChI |
1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-12H,1H2/q-1/b5-4+/t2-,3+/m0/s1 |
| COMPOUND |
C04392 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-1
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| Weight |
193.131
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| LogP(o/w) |
-1.738
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| SlogP |
-3.222
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| LogS |
0.90681
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| SMR |
3.639
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| TPSA (A2) |
141.28
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| Number of rings |
0
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| Number of atoms |
22
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
5
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
13
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| Number of bonds |
21
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| Single bonds |
19
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| Rotatable single bonds |
4
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
149.375
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| ASA (A2) |
358.701
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| VSA (A2) |
191.827
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| Density |
1.28618
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.0564671
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| Potential energy (kcal/mol) |
61.583
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| angle bend energy |
12.189
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| electrostatic energy |
-12.7654
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| non-bond energy |
-0.116069
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| out-of-plane energy |
0.00114108
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| solvation energy |
-147.457
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| bond stretch-bend energy |
-0.449394
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| torsion energy |
6.37659
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| Van del Waals energy |
12.6493
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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