| Molecule Type | heteromolecule |
| Residue Name (RNME) | U96U |
| Formula | C17H13FO4 |
| IUPAC InChI Key | BXXLOISPRMUOPQ-GDNBJRDFSA-N |
| IUPAC InChI | InChI=1S/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10- |
| IUPAC Name | (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid |
| Common Name | (3Z)-4-[3-(2-Fluorobenzyl)phenyl]-4-hydroxy-2-oxo-3-butenoicacid |
| Canonical SMILES (Daylight) | OC(=O)C(=O)/C=C(\O)/c1cccc(c1)Cc1ccccc1F |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 307715 |
| ChemSpider ID | 4674890 |
| ChEMBL ID | 85802 |
| 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 | 1 day, 21:55:56 (hh:mm:ss) |
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