Molecule Type | heteromolecule |
Residue Name (RNME) | 2ZXQ |
Formula | C20H15NO2S2 |
IUPAC InChI Key | JAKUKOMJMJHFIJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H15NO2S2/c1-25(22,23)17-11-12-18-19(13-17)24-20(21-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CS(=O)(=O)C1=CC=[C]2=[N]=C(SC2=C1)c1ccc(cc1)c1ccccc1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182159 |
ChEMBL ID | 1272093 |
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 | 2:34:11 (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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