| Molecule Type | heteromolecule |
| Residue Name (RNME) | DXE2 |
| Formula | C16H13ClN2O2S |
| IUPAC InChI Key | OOXQCACRRLQNAG-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H14ClN2O2S/c1-22(20,21)16-18-14(11-5-3-2-4-6-11)15(19-16)12-7-9-13(17)10-8-12/h2-10,14,18H,1H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CS(=O)(=O)C1=[N]=C(c2ccc(Cl)cc2)[C@@H](N1)c1ccccc1 |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 303994 |
| ChEMBL ID | 276325 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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, 16:43:15 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
