Molecule Type | heteromolecule |
Residue Name (RNME) | EJAB |
Formula | C18H12BrFO2 |
IUPAC InChI Key | ROJRYAFCVBNBDH-KPKJPENVSA-N |
IUPAC InChI | InChI=1S/C18H12BrFO2/c19-14-3-1-11(2-4-14)7-12-8-13(9-18(21)22)17-10-15(20)5-6-16(12)17/h1-8,10H,9H2,(H,21,22)/b12-7+ |
IUPAC Name | |
Common Name | [(1E)-1-(4-Bromobenzylidene)-5-fluoro-1H-inden-3-yl]aceticacid |
Canonical SMILES (Daylight) | OC(=O)CC1=C/C(=C\c2ccc(cc2)Br)/c2c1cc(F)cc2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275237 |
ChemSpider ID | 24691288 |
ChEMBL ID | 457853 |
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, 16:40:08 (hh:mm:ss) |
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