| Molecule Type | heteromolecule |
| Residue Name (RNME) | WTNN |
| Formula | C16H13BrO2 |
| IUPAC InChI Key | FTECEXAWFUIWJG-NYYWCZLTSA-N |
| IUPAC InChI | InChI=1S/C16H13BrO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+ |
| IUPAC Name | 1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one |
| Common Name | trans-4'-Bromo-4-methoxychalcone |
| Canonical SMILES (Daylight) | COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Br |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 216436 |
| ChemSpider ID | 4512945 |
| ChEMBL ID | 2005326 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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