Molecule Type | heteromolecule |
Residue Name (RNME) | YEE8 |
Formula | C15H14FNO2 |
IUPAC InChI Key | BABMKLKVPBCNIL-CQSZACIVSA-N |
IUPAC InChI | InChI=1S/C15H14FNO2/c1-19-14(11-7-3-2-4-8-11)15(18)17-13-10-6-5-9-12(13)16/h2-10,14H,1H3,(H,17,18)/t14-/m1/s1 |
IUPAC Name | (2R)-N-(2-fluorophenyl)-2-methoxy-2-phenylacetamide |
Common Name | (2R)-N-(2-Fluorophenyl)-2-methoxy-2-phenylacetamide |
Canonical SMILES (Daylight) | CO[C@@H](C(=O)Nc1ccccc1F)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247986 |
ChemSpider ID | 770083 |
ChEMBL ID | 1572035 |
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 | 2 days, 16:28:23 (hh:mm:ss) |
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