Molecule Type | heteromolecule |
Residue Name (RNME) | ACZ0 |
Formula | C15H10F3NO5S2 |
IUPAC InChI Key | GPNNDBKSLOQGHK-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C15H10F3NO5S2/c1-24-9-6-5-7-8(11(9)15(16,17)18)3-2-4-10(7)26(22,23)13-12(20)19-14(21)25-13/h2-6,13H,1H3,(H,19,20,21)/t13-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc2c(c1C(F)(F)F)cccc2S(=O)(=O)[C@@H]1SC(=O)NC1=O |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350792 |
ChEMBL ID | 287435 |
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 | 2 days, 15:56:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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