Molecule Type | heteromolecule |
Residue Name (RNME) | QHCF |
Formula | C14H14FNO2S |
IUPAC InChI Key | OHIVOLOTMQJLIF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(17)16-8-13-2-1-7-18-13/h1-7H,8-10H2,(H,16,17) |
IUPAC Name | 2-[(4-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide |
Common Name | 2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide |
Canonical SMILES (Daylight) | O=C(NCc1ccco1)CSCc1ccc(cc1)F |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248238 |
ChemSpider ID | 3718868 |
ChEMBL ID | 1581318 |
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, 13:19:15 (hh:mm:ss) |
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