Molecule Type | heteromolecule |
Residue Name (RNME) | T9JF |
Formula | C16H9ClFN3O3S2 |
IUPAC InChI Key | ILCWJYAIRMWYBD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H9ClFN3O3S2/c17-12-8-13-14(26(23,24)21-6-5-19-16(21)25-13)7-11(12)15(22)20-10-3-1-9(18)2-4-10/h1-8H,(H,20,22) |
IUPAC Name | |
Common Name | 8-Chloro-N-(4-fluorophenyl)imidazo[1,2-b][1,4,2]benzodithiazine-7-carboxamide5,5-dioxide |
Canonical SMILES (Daylight) | Fc1ccc(cc1)NC(=O)c1cc2c(cc1Cl)SC1=[N]=[CH]=CN1S2(=O)=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335642 |
ChemSpider ID | 343376 |
ChEMBL ID | 1978969 |
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 days, 20:44:09 (hh:mm:ss) |
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