Molecule Type | heteromolecule |
Residue Name (RNME) | KNTR |
Formula | C17H16O |
IUPAC InChI Key | YWDALJMLXXWXFP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H16O/c1-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18-2)13-11-16/h4-7,10-13H,3H2,1-2H3 |
IUPAC Name | 1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene |
Common Name | |
Canonical SMILES (Daylight) | CCc1ccc(cc1)C#Cc1ccc(cc1)OC |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670839 |
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 | 3:32:16 (hh:mm:ss) |
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