Molecule Type | heteromolecule |
Residue Name (RNME) | N4BQ |
Formula | C20H20O6 |
IUPAC InChI Key | PSIJQWWYMSJRJZ-GZZIYMDFSA-N |
IUPAC InChI | InChI=1S/C20H20O6/c1-19-8-15(11-5-7-24-9-11)26-18(23)12(19)4-6-20-10-25-17(22)13(20)2-3-14(21)16(19)20/h2-3,5,7,9,12-13,15-16H,4,6,8,10H2,1H3/t12-,13+,15+,16-,19+,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1O[C@@H](C[C@]2([C@@H]1CC[C@@]13[C@@H]2C(=O)C=C[C@H]3C(=O)OC1)C)c1ccoc1 |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569444 |
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 | 10:49:10 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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