Molecule Type | heteromolecule |
Residue Name (RNME) | UN55 |
Formula | C16H12Cl2N2O2S |
IUPAC InChI Key | KXGXOVCSYWXMKL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13Cl2N2O2S/c1-23(21,22)16-19-14(10-5-3-2-4-6-10)15(20-16)11-7-8-12(17)13(18)9-11/h2-9,14,19H,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CS(=O)(=O)C1=[N]=C(c2cc(Cl)c(Cl)cc2)[C@H](N1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303993 |
ChEMBL ID | 278482 |
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, 7:22:16 (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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