| Molecule Type | heteromolecule |
| Residue Name (RNME) | R46I |
| Formula | C17H17Br2N4O3S2 |
| IUPAC InChI Key | NCIXQLJOOWSOGY-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H18Br2N4O3S2/c18-11-8-12-16(13(19)9-11)20-14(21-17(12)24)10-22-3-5-23(6-4-22)28(25,26)15-2-1-7-27-15/h1-2,7-9,13,22,24H,3-6,10H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | BrC1=C[C@@H](Br)C2=[N]=[C](=[N]=C(C2=C1)O)C[NH]1CCN(CC1)S(=O)(=O)c1cccs1 |
| Number of atoms | 45 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1801165 |
| ChEMBL ID | 1511099 |
| 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 | 7:26:02 (hh:mm:ss) |
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