Molecule Type | heteromolecule |
Residue Name (RNME) | IP9 |
Formula | C25H43O22P4 |
IUPAC InChI Key | ANFYVAHJWGJYAT-QLCNXWICSA-N |
IUPAC InChI | InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC(=O)O[C@@H](CO[P@](=O)(O[C@@H]1[C@H](O)[C@H](O[P@@](=[O-])(O)[O-])[C@H]([C@@H]([C@H]1O)O[P@@](=[O-])(O)[O-])O[P@](=[O-])(O)[O-])[O-])COC(=O)CCCCCCC |
Number of atoms | 94 |
Net Charge | -7 |
Forcefield | multiple |
Molecule ID | 13558 |
PDB hetId | IP9 |
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 | 22:21:20 (hh:mm:ss) |
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