Molecule Type | heteromolecule |
Residue Name (RNME) | TWPC |
Formula | C12H18O5 |
IUPAC InChI Key | RXNOBJBOWJGYRR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H18O5/c1-9(2)5-16-11(13)7-15-8-12(14)17-6-10(3)4/h1,3,5-8H2,2,4H3 |
IUPAC Name | 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoxy)-2-oxoethoxy]acetate |
Common Name | Bis(2-methyl-2-propen-1-yl)2,2'-oxydiacetate |
Canonical SMILES (Daylight) | O=C(COCC(=O)OCC(=C)C)OCC(=C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335677 |
ChemSpider ID | 348644 |
ChEMBL ID | 1979511 |
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 | 20:40:04 (hh:mm:ss) |
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