Molecule Type | heteromolecule |
Residue Name (RNME) | 4H22 |
Formula | C19H18O6 |
IUPAC InChI Key | RXJXFVXIDAILKB-XVNBXDOJSA-N |
IUPAC InChI | InChI=1S/C19H18O6/c1-21-11-23-18-10-14(22-2)5-6-15(18)16(20)7-3-13-4-8-17-19(9-13)25-12-24-17/h3-10H,11-12H2,1-2H3/b7-3+ |
IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-[4-methoxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one (E)-3-(1,3-benzodioxol-5-yl)-1-[4-methoxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one |
Common Name | |
Canonical SMILES (Daylight) | COCOc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)OCO2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734408 |
ChEMBL ID | 1451057 |
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 | 2:52:04 (hh:mm:ss) |
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