Molecule Type | heteromolecule |
Residue Name (RNME) | H51H |
Formula | C57H98O12 |
IUPAC InChI Key | JJGBFZZXKPWGCW-PNPRRGMCSA-N |
IUPAC InChI | InChI=1S/C57H98O12/c1-4-7-19-28-43-49(64-43)37-52-46(67-52)31-22-13-10-16-25-34-55(58)61-40-42(63-57(60)36-27-18-12-15-24-33-48-54(69-48)39-51-45(66-51)30-21-9-6-3)41-62-56(59)35-26-17-11-14-23-32-47-53(68-47)38-50-44(65-50)29-20-8-5-2/h42-54H,4-41H2,1-3H3/t42-,43-,44-,45-,46-,47-,48+,49-,50+,51-,52-,53-,54+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC[C@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC)COC(=O)CCCCCCC[C@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC |
Number of atoms | 167 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156676 |
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 | 1:00:03 (hh:mm:ss) |
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