Molecule Type | heteromolecule |
Residue Name (RNME) | 9WFW |
Formula | C16H15ClFN |
IUPAC InChI Key | ZAXUUHSGXRGGON-DHZHZOJOSA-N |
IUPAC InChI | InChI=1S/C16H15ClFN/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+ |
IUPAC Name | |
Common Name | 4-[(E)-2-(2-Chloro-6-fluorophenyl)vinyl]-N,N-dimethylaniline |
Canonical SMILES (Daylight) | CN(c1ccc(cc1)/C=C/c1c(F)cccc1Cl)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298800 |
ChemSpider ID | 58109028 |
ChEMBL ID | 3314419 |
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, 13:22:14 (hh:mm:ss) |
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