Molecule Type | heteromolecule |
Residue Name (RNME) | I7P |
Formula | C6H6O27P7 |
IUPAC InChI Key | UPHPWXPNZIOZJL-KXXVROSKSA-N |
IUPAC InChI | InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-][P@@](=[O-])(O[C@H]1[C@H](O[P@@](=O)(O[P@](=[O-])(O)[O-])[O-])[C@@H](O[P@](=[O-])(O)[O-])[C@@H]([C@@H]([C@@H]1O[P@@](=[O-])(O)[O-])O[P@@](=[O-])(O)[O-])OP(=O)([O-])[O-])O |
Number of atoms | 46 |
Net Charge | -13 |
Forcefield | multiple |
Molecule ID | 13603 |
ChEMBL ID | 1241856 |
PDB hetId | I7P |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 6 days, 0:39:42 (hh:mm:ss) |
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