| Molecule Type | heteromolecule |
| Residue Name (RNME) | NSJC |
| Formula | C15H9ClN4O2S |
| IUPAC InChI Key | COECFURMSDJEPF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H10ClN4O2S/c16-13-11-8-4-5-9-12(11)20-14(17-13)15(18-19-20)23(21,22)10-6-2-1-3-7-10/h1-9,19H |
| IUPAC Name | 5-chloro-3-phenylsulfonyltriazolo[1,5-a]quinazoline |
| Common Name | 5-Chloro-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazoline |
| Canonical SMILES (Daylight) | ClC1=[N]=[C]2=[C](=[N]=NN2c2c1cccc2)S(=O)(=O)c1ccccc1 |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 206411 |
| ChemSpider ID | 1601680 |
| ChEMBL ID | 1076744 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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