| Molecule Type | heteromolecule |
| Residue Name (RNME) | SKTP |
| Formula | C14H16N2O3 |
| IUPAC InChI Key | IDIBTSRQRROXNO-GYKQLYQFSA-N |
| IUPAC InChI | InChI=1S/C14H16N2O3/c1-7-5-16(7)10-4-11(18)13-12(14(10)19)9(6-17)8(2)15(13)3/h4,7,17H,5-6H2,1-3H3/t7-,16-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCc1c2C(=O)C(=CC(=O)c2n(c1C)C)N1[C@H](C1)C |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 307219 |
| ChEMBL ID | 306559 |
| 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 day, 11:18:55 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
