| Molecule Type | heteromolecule |
| Residue Name (RNME) | V0LO |
| Formula | C15H19N5O3S |
| IUPAC InChI Key | UUEKYOIUSKHTFX-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H19N5O3S/c21-15(18-9-13-3-1-2-6-17-13)12-4-7-20(8-5-12)24(22,23)14-10-16-11-19-14/h1-3,6,10-12,16H,4-5,7-9H2,(H,18,21) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C([C@@H]1CCN(CC1)S(=O)(=O)[C]1=CNC=[N]=1)NC[C]1=CC=CC=[N]=1 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1734420 |
| ChEMBL ID | 1705012 |
| 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 | 2:43:02 (hh:mm:ss) |
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