Molecule Type | heteromolecule |
Residue Name (RNME) | P9EH |
Formula | C16H14O5 |
IUPAC InChI Key | KKIQVSBZFBKASX-MRXNPFEDSA-N |
IUPAC InChI | InChI=1S/C16H14O5/c1-10-8-16(2,21-15(10)18)9-19-13-7-14(17)20-12-6-4-3-5-11(12)13/h3-7H,1,8-9H2,2H3/t16-/m1/s1 |
IUPAC Name | |
Common Name | 4-((2-Methyl-4-methylene-5-oxotetrahydro-2-furanyl)methoxy)-2H-chromen-2-one |
Canonical SMILES (Daylight) | O=c1cc(OC[C@@]2(C)CC(=C)C(=O)O2)c2c(o1)cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335777 |
ChemSpider ID | 338079 |
ChEMBL ID | 1982016 |
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 days, 12:42:11 (hh:mm:ss) |
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