| Molecule Type | heteromolecule |
| Residue Name (RNME) | C85R |
| Formula | C17H24ClN2O |
| IUPAC InChI Key | ODBIUNSUBCFOQK-ZYBWJBSQSA-N |
| IUPAC InChI | InChI=1S/C17H24ClN2O/c1-17(2,3)21-19-16-11-20-9-8-14(15(16)10-20)12-4-6-13(18)7-5-12/h4-7,14-15,20H,8-11H2,1-3H3/b19-16+/t14-,15-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | Clc1ccc(cc1)[C@@H]1CC[N@H]2C[C@@H]1/C(=N/OC(C)(C)C)/C2 |
| Number of atoms | 45 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1769128 |
| ChEMBL ID | 295880 |
| 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 | 1:34:05 (hh:mm:ss) |
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