| Molecule Type | heteromolecule |
| Residue Name (RNME) | POUL |
| Formula | C18H28ClN3O |
| IUPAC InChI Key | GYBOJOUYKUQFPY-AQRZYSDFSA-N |
| IUPAC InChI | InChI=1S/C18H29ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-7,13,17,23H,3-5,8-12,20H2,1-2H3/b21-14+/t17-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCCN(CCC/C(=N/[C@@H]1CC[NH2]c2c1ccc(c2)Cl)/C)CC |
| Number of atoms | 51 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 700154 |
| 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 | 14:19:10 (hh:mm:ss) |
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