| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3SGZ |
| Formula | C20H18N5OS |
| IUPAC InChI Key | ITJNHVNSTKWTAZ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C20H20N5OS/c1-11-8-12(2)17(13(3)9-11)24-18(26)14-4-5-15-16(10-14)27-20(23-15)25-19-21-6-7-22-19/h4,6-10H,5H2,1-3H3,(H,24,26)(H2,21,22,25) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | Cc1cc(C)c(c(c1)C)NC(=O)C1=CCC2=[N]=C(SC2=C1)Nc1ncc[nH]1 |
| Number of atoms | 45 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1907858 |
| ChEMBL ID | 312888 |
| 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 | 3:15:45 (hh:mm:ss) |
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