| Molecule Type | heteromolecule |
| Residue Name (RNME) | PAP7 |
| Formula | C20H26O2 |
| IUPAC InChI Key | NXUFZQXFEWDGDQ-OKILXGFUSA-N |
| IUPAC InChI | InChI=1S/C20H26O2/c1-5-15-11-17(21)7-9-19(15)13(3)14(4)20-10-8-18(22)12-16(20)6-2/h7-14,21-22H,5-6H2,1-4H3/t13-,14+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCc1cc(O)ccc1[C@H]([C@H](c1ccc(cc1CC)O)C)C |
| Number of atoms | 48 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2049262 |
| ChEMBL ID | 353968 |
| 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 (ωB97X/6-31G*) | DFT (ωB97X/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 | 2:08:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
