| Molecule Type | heteromolecule |
| Residue Name (RNME) | _W1C |
| Formula | C20H16O4 |
| IUPAC InChI Key | PWAACAMQKVIVPZ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 |
| IUPAC Name | 3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one |
| Common Name | 7-Hydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one |
| Canonical SMILES (Daylight) | Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C |
| Number of atoms | 40 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 18192 |
| ChemSpider ID | 4475234 |
| ChEMBL ID | 1271888 |
| 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 | 8 days, 3:27:43 (hh:mm:ss) |
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