Molecule Type | heteromolecule |
Residue Name (RNME) | VB4Y |
Formula | C15H13F2NO3S |
IUPAC InChI Key | RTKRFTSVWLBDKI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13F2NO3S/c16-15(17)22(20,21)13-8-6-12(7-9-13)14(19)18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,19) |
IUPAC Name | 4-(difluoromethylsulfonyl)-N-(phenylmethyl)benzamide |
Common Name | N-Benzyl-4-[(difluoromethyl)sulfonyl]benzamide |
Canonical SMILES (Daylight) | C(F)(F)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320366 |
ChemSpider ID | 1910398 |
ChEMBL ID | 1307127 |
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 | 12:05:19 (hh:mm:ss) |
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