Molecule Type | heteromolecule |
Residue Name (RNME) | 28B0 |
Formula | C13H16O4 |
IUPAC InChI Key | DPZIOGVAJXVGGL-AATRIKPKSA-N |
IUPAC InChI | InChI=1S/C13H16O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h5-8H,1-4H3/b6-5+ |
IUPAC Name | (E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one 4-(3,4,5-trimethoxyphenyl)but-3-en-2-one |
Common Name | (3E)-4-(3,4,5-Trimethoxyphenyl)-3-buten-2-one |
Canonical SMILES (Daylight) | COc1cc(/C=C/C(=O)C)cc(c1OC)OC |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 232008 |
ChemSpider ID | 4541726 |
ChEMBL ID | 107639 |
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 | 3 days, 14:16:02 (hh:mm:ss) |
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