| Molecule Type | heteromolecule |
| Residue Name (RNME) | X6R5 |
| Formula | C15H8O6S3 |
| IUPAC InChI Key | LDOMABSVONKOCZ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H8O6S3/c16-13(17)6-3-9(23-5-6)12-8(15(20)21)4-10(24-12)11-7(14(18)19)1-2-22-11/h1-5H,(H,16,17)(H,18,19)(H,20,21) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)c1cc(sc1c1scc(c1)C(=O)O)c1sccc1C(=O)O |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 363323 |
| 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 | 2 days, 4:54:07 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
