| Molecule Type | heteromolecule |
| Residue Name (RNME) | KR4N |
| Formula | C17H29N2O |
| IUPAC InChI Key | UXYLMXBXAWDWLK-HNNXBMFYSA-N |
| IUPAC InChI | InChI=1S/C17H29N2O/c1-6-19(7-2)15(5)11-12-16(20)18-17-13(3)9-8-10-14(17)4/h8-10,15,19H,6-7,11-12H2,1-5H3,(H,18,20)/t15-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC[NH]([C@H](CCC(=O)Nc1c(C)cccc1C)C)CC |
| Number of atoms | 49 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 2049219 |
| ChEMBL ID | 168124 |
| 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 | 3:04:22 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
