Molecule Type | heteromolecule |
Residue Name (RNME) | JOZX |
Formula | C13H18FNO |
IUPAC InChI Key | YYONDZPKHGEGSY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H18FNO/c1-13(2,3)8-12(16)15-9-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16) |
IUPAC Name | N-[(4-fluorophenyl)methyl]-3,3-dimethylbutanamide |
Common Name | N-(4-Fluorobenzyl)-3,3-dimethylbutanamide |
Canonical SMILES (Daylight) | CC(C)(CC(=O)NCc1ccc(cc1)F)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 282203 |
ChemSpider ID | 702712 |
ChEMBL ID | 1432312 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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