Molecule Type | heteromolecule |
Residue Name (RNME) | Y9J8 |
Formula | C7H7FO |
IUPAC InChI Key | UELYMTQACMUFOY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H7FO/c1-7(8)4-2-6(9)3-5-7/h2-5H,1H3 |
IUPAC Name | 4-fluoro-4-methylcyclohexa-2,5-dien-1-one |
Common Name | 4-Fluoro-4-methyl-2,5-cyclohexadien-1-one |
Canonical SMILES (Daylight) | O=C1C=C[C@](C=C1)(C)F |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 42793 |
ChemSpider ID | 349822 |
ChEMBL ID | 1978510 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 17 days, 0:37:29 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted