| Molecule Type | heteromolecule |
| Residue Name (RNME) | YZXS |
| Formula | C16H24N3O2 |
| IUPAC InChI Key | ZFRPFJDUBGAWML-MRXNPFEDSA-N |
| IUPAC InChI | InChI=1S/C16H24N3O2/c1-21-14-5-3-13(4-6-14)18-15(20)19-10-8-16(12-19)7-2-9-17-11-16/h3-6H,2,7-12,17H2,1H3,(H,18,20)/t16-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc(cc1)NC(=O)N1CC[C@]2(C1)CCC[NH2]C2 |
| Number of atoms | 45 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1805127 |
| ChEMBL ID | 1593289 |
| 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 | 4:17:59 (hh:mm:ss) |
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