Molecule Type | heteromolecule |
Residue Name (RNME) | G1JG |
Formula | C17H16O2 |
IUPAC InChI Key | MJQVZIANGRDJBT-VAWYXSNFSA-N |
IUPAC InChI | InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ |
IUPAC Name | 2-phenylethyl 3-phenylprop-2-enoate 2-phenylethyl (E)-3-phenylprop-2-enoate |
Common Name | EY056ZZ9MG |
Canonical SMILES (Daylight) | O=C(OCCc1ccccc1)/C=C/c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342296 |
ChemSpider ID | 4520510 |
ChEMBL ID | 493921 |
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, 1:10:43 (hh:mm:ss) |
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