Molecule Type | heteromolecule |
Residue Name (RNME) | N6BB |
Formula | C18H15FO3 |
IUPAC InChI Key | PGYQSNYZURKOEV-ZUVMSYQZSA-N |
IUPAC InChI | InChI=1S/C18H15FO3/c1-22-15-9-6-13(7-10-15)4-2-3-5-18(21)16-11-8-14(20)12-17(16)19/h2-12,20H,1H3/b4-2+,5-3+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)/C=C/C=C/C(=O)c1ccc(cc1F)O |
Number of atoms | 37 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714584 |
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 | 8:44:03 (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