Molecule Type | heteromolecule |
Residue Name (RNME) | Z86U |
Formula | C17H15ClO2 |
IUPAC InChI Key | GWTDYTWDOROIAI-KHPPLWFESA-N |
IUPAC InChI | InChI=1S/C17H15ClO2/c18-16-9-5-4-6-14(16)10-11-17(19-12-13-20-17)15-7-2-1-3-8-15/h1-11H,12-13H2/b11-10- |
IUPAC Name | |
Common Name | 2-[(Z)-2-(2-Chlorophenyl)vinyl]-2-phenyl-1,3-dioxolane |
Canonical SMILES (Daylight) | Clc1ccccc1/C=C\C1(OCCO1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335320 |
ChemSpider ID | 28495533 |
ChEMBL ID | 1970087 |
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, 7:41:55 (hh:mm:ss) |
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