Molecule Type | heteromolecule |
Residue Name (RNME) | 5CBM |
Formula | C19H18FN3OS |
IUPAC InChI Key | YJZCMLLXVHSJOB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H18FN3OS/c1-13-5-3-8-17(14(13)2)23-10-9-21-19(23)25-12-18(24)22-16-7-4-6-15(20)11-16/h3-11H,12H2,1-2H3,(H,22,24) |
IUPAC Name | 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1cccc(c1)F)CSC1=[N]=[CH]=CN1c1cccc(c1C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713904 |
ChEMBL ID | 607028 |
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 | 3:54:24 (hh:mm:ss) |
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