Molecule Type | heteromolecule |
Residue Name (RNME) | _OKU |
Formula | C21H18O |
IUPAC InChI Key | RLJALOQFYHCJKG-FVRNMFRHSA-N |
IUPAC InChI | InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+ |
IUPAC Name | 1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one (1E,3E,6E,8E)-1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one (3E,6E,8E)-1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one |
Common Name | Dicinnamalacetone |
Canonical SMILES (Daylight) | O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 8526 |
ChemSpider ID | 4527132 |
ChEMBL ID | 388544 |
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, 23:20:04 (hh:mm:ss) |
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