Molecule Type | heteromolecule |
Residue Name (RNME) | G3KK |
Formula | C11H9ClN4O2S |
IUPAC InChI Key | UBSWNLIZAPINFK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H9ClN4O2S/c12-9-1-3-10(4-2-9)19(17,18)6-5-16-8-14-11(7-13)15-16/h1-4,8H,5-6H2 |
IUPAC Name | |
Common Name | 1-{2-[(4-Chlorophenyl)sulfonyl]ethyl-1H-1,2,4-triazole-3-carbonitrile |
Canonical SMILES (Daylight) | N#C[C]1=[N]=CN(N=1)CCS(=O)(=O)c1ccc(cc1)Cl |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 139139 |
ChemSpider ID | 30626583 |
ChEMBL ID | 3456156 |
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 | 6:46:56 (hh:mm:ss) |
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