| Molecule Type | heteromolecule |
| Residue Name (RNME) | PP21 |
| Formula | C16H17ClN3O4S |
| IUPAC InChI Key | UKQZTAOVFLQQMZ-CQSZACIVSA-N |
| IUPAC InChI | InChI=1S/C16H18ClN3O4S/c1-23-16(22)20-8-7-18-13(21)10-24-14(12-5-3-9-25-12)11-4-2-6-19-15(11)17/h2-6,9,14H,7-8,10H2,1H3,(H,18,21)(H,20,22)/t14-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COC(=O)NCCNC(=O)CO[C@H](c1cccnc1Cl)c1cccs1 |
| Number of atoms | 42 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1713841 |
| ChEMBL ID | 582509 |
| 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 | 1:42:00 (hh:mm:ss) |
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