Open Babel bond-line chemical structure.
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| Molecule Type | heteromolecule |
| Residue Name (RNME) | WASH |
| Formula | C21H15N3O4S |
| IUPAC InChI Key | PFNRWTLIQMEHPQ-NRFANRHFSA-N |
| IUPAC InChI | InChI=1S/C21H15N3O4S/c1-2-11-5-7-12(8-6-11)24-19(27)21(23-20(24)28)10-29-18-14(21)17(26)15-13(16(18)25)4-3-9-22-15/h3-9H,2,10H2,1H3,(H,23,28)/t21-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCc1ccc(cc1)N1C(=O)N[C@@]2(C1=O)CSC1=C2C(=O)C2=[N]=[CH]=CC=C2C1=O |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1781245 |
| ChEMBL ID | 523939 |
| 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 | 7:22:06 (hh:mm:ss) |
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