Molecule Type | heteromolecule |
Residue Name (RNME) | KPZU |
Formula | C16H11ClF2N2O2 |
IUPAC InChI Key | MCWMGZONWKTBMU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H11ClF2N2O2/c1-9(22)21-14-3-2-11(17)6-15(14)20(16(21)23)8-10-4-12(18)7-13(19)5-10/h2-7H,8H2,1H3 |
IUPAC Name | |
Common Name | 1-Acetyl-5-chloro-3-(3,5-difluorobenzyl)-1,3-dihydro-2H-benzimidazol-2-one |
Canonical SMILES (Daylight) | Fc1cc(cc(c1)F)Cn1c(=O)n(c2c1cc(Cl)cc2)C(=O)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274870 |
ChemSpider ID | 24699056 |
ChEMBL ID | 477602 |
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 | 1 day, 15:07:14 (hh:mm:ss) |
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