Molecule Type | heteromolecule |
Residue Name (RNME) | AA51 |
Formula | C18H18O2 |
IUPAC InChI Key | MCEXNSCQPQXECH-FNORWQNLSA-N |
IUPAC InChI | InChI=1S/C18H18O2/c1-20-17-13-11-15(12-14-17)7-5-6-10-18(19)16-8-3-2-4-9-16/h2-5,7-9,11-14H,6,10H2,1H3/b7-5+ |
IUPAC Name | (E)-5-(4-methoxyphenyl)-1-phenylpent-4-en-1-one |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)/C=C/CCC(=O)c1ccccc1 |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714574 |
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 | 8:13:19 (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