Molecule Type | heteromolecule |
Residue Name (RNME) | I4MT |
Formula | C16H16FNO |
IUPAC InChI Key | BEECSMWWLSKPCF-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C16H16FNO/c1-12(14-7-9-15(17)10-8-14)18-16(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1 |
IUPAC Name | N-[(1R)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide |
Common Name | N-[(1R)-1-(4-Fluorophenyl)ethyl]-2-phenylacetamide |
Canonical SMILES (Daylight) | c1c(F)ccc(c1)[C@H](NC(=O)Cc1ccccc1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323631 |
ChemSpider ID | 2001719 |
ChEMBL ID | 1414623 |
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, 8:39:25 (hh:mm:ss) |
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