Molecule Type | heteromolecule |
Residue Name (RNME) | N4BB |
Formula | C16H10O8 |
IUPAC InChI Key | YBEQNAKMJDFICW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H10O8/c1-2-6-3-7-8(17)4-10(15(19)20)24-14(7)12-9(18)5-11(16(21)22)23-13(6)12/h3-5H,2H2,1H3,(H,19,20)(H,21,22) |
IUPAC Name | |
Common Name | 6-Ethyl-4,10-dioxo-4H,10H-pyrano[2,3-f]chromene-2,8-dicarboxylicacid |
Canonical SMILES (Daylight) | CCc1cc2c(=O)cc(oc2c2c1oc(cc2=O)C(=O)O)C(=O)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298741 |
ChemSpider ID | 34221306 |
ChEMBL ID | 3306958 |
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, 11:16:14 (hh:mm:ss) |
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