Molecule Type | heteromolecule |
Residue Name (RNME) | 25LJ |
Formula | C18H17ClN2O4S2 |
IUPAC InChI Key | WDTNCQLTFLMBIG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17ClN2O4S2/c1-26(22,23)12-15-11-21(16-7-9-17(10-8-16)27(2,24)25)18(20-15)13-3-5-14(19)6-4-13/h3-11H,12H2,1-2H3 |
IUPAC Name | 2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1-(4-methylsulfonylphenyl)imidazole |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)C1=[N]=[C](=CN1c1ccc(cc1)S(=O)(=O)C)CS(=O)(=O)C |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769069 |
ChEMBL ID | 43217 |
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 | 4:18:25 (hh:mm:ss) |
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