Molecule Type | heteromolecule |
Residue Name (RNME) | H7HR |
Formula | C15H12FN3O3S |
IUPAC InChI Key | QRUKCVFFPJBWCT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12FN3O3S/c16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-23(21,22)14-4-2-1-3-13(14)19/h1-8,10H,9H2,(H,18,20) |
IUPAC Name | 2-(1,1-dioxobenzo[e][1,2,4]thiadiazin-4-yl)-N-(4-fluorophenyl)acetamide |
Common Name | 2-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-4-yl)-N-(4-fluorophenyl)acetamide |
Canonical SMILES (Daylight) | Fc1ccc(cc1)NC(=O)CN1C=NS(=O)(=O)c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323682 |
ChemSpider ID | 13162397 |
ChEMBL ID | 1415698 |
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 day, 17:24:09 (hh:mm:ss) |
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