Molecule Type | heteromolecule |
Residue Name (RNME) | XG7Q |
Formula | C13H8O4 |
IUPAC InChI Key | XVLDXKNPWFEZHU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H8O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h1-6,14-15H |
IUPAC Name | 3,4-dihydroxybenzo[c]isochromen-6-one |
Common Name | 3,4-Dihydroxy-6H-benzo[c]chromen-6-one |
Canonical SMILES (Daylight) | Oc1ccc2c(c1O)oc(=O)c1c2cccc1 |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 71718 |
ChemSpider ID | 4589627 |
ChEMBL ID | 6364 |
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 | 11 days, 11:39:54 (hh:mm:ss) |
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