Molecule Type | heteromolecule |
Residue Name (RNME) | W8AY |
Formula | C15H17NO2 |
IUPAC InChI Key | LNBCSWPBLZPWKQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H17NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3 |
IUPAC Name | ethyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate |
Common Name | ETHYL2,5-DIMETHYL-1-PHENYL-1H-PYRROLE-3-CARBOXYLATE |
Canonical SMILES (Daylight) | CCOC(=O)c1c(n(c2ccccc2)c(c1)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329396 |
ChemSpider ID | 2023706 |
ChEMBL ID | 1588237 |
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, 20:24:08 (hh:mm:ss) |
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