| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7XC6 |
| Formula | C19H21ClN3O |
| IUPAC InChI Key | CDMLMFQNPZHTDF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H22ClN3O/c1-24-18-10-13(20)2-3-15(18)14-6-9-22-19-16(14)11-17(23-19)12-4-7-21-8-5-12/h2-3,6,9-12,16,23H,4-5,7-8,21H2,1H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1cc(Cl)ccc1C1=CC=[N]=C2[C@H]1C=C(N2)C1CC[NH2]CC1 |
| Number of atoms | 45 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1838249 |
| ChEMBL ID | 3663761 |
| 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 | 2:02:25 (hh:mm:ss) |
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