| Molecule Type | heteromolecule |
| Residue Name (RNME) | YU23 |
| Formula | C15H32O10 |
| IUPAC InChI Key | PTJWCLYPVFJWMP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H32O10/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21/h16-23H,1-12H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCC(COCC(CO)(CO)CO)(COCC(CO)(CO)CO)CO |
| Number of atoms | 57 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249814 |
| 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 | 0:03:23 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
