Molecule Type | heteromolecule |
Residue Name (RNME) | AY73 |
Formula | C17H12O6 |
IUPAC InChI Key | TZBZGNPXKXHFKI-WZUFQYTHSA-N |
IUPAC InChI | InChI=1S/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5- |
IUPAC Name | (3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]furan-2-one |
Common Name | (Z)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-2(3H)-furanone |
Canonical SMILES (Daylight) | Oc1ccc(cc1O)/C=C/1\C(=O)OC(=C1)c1ccc(c(c1)O)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332771 |
ChemSpider ID | 10775794 |
ChEMBL ID | 1813265 |
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, 17:24:56 (hh:mm:ss) |
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