Molecule Type | heteromolecule |
Residue Name (RNME) | NIGR |
Formula | C15H20O6 |
IUPAC InChI Key | DAKWPKUUDNSNPN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3 |
IUPAC Name | 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate |
Common Name | Trimethylolpropanetriacrylate |
Canonical SMILES (Daylight) | C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329630 |
ChemSpider ID | 25519 |
ChEMBL ID | 1886556 |
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 | 10:37:16 (hh:mm:ss) |
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