| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5HX8 |
| Formula | C47H88O19 |
| IUPAC InChI Key | CGEQMQGPHJPEHB-QVVDBHCQSA-N |
| IUPAC InChI | InChI=1S/C47H88O19/c1-49-2-3-50-4-5-51-6-7-52-8-9-53-10-11-54-12-13-55-14-15-56-16-17-57-18-19-58-20-21-59-22-23-60-24-25-61-26-27-62-28-29-63-30-31-64-32-33-65-34-35-66-46(48)42-47-39-43-36-44(40-47)38-45(37-43)41-47/h43-45H,2-42H2,1H3/t43-,44+,45-,47- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Number of atoms | 154 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 568920 |
| 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 | 0:09:08 (hh:mm:ss) |
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