Molecule Type | heteromolecule |
Residue Name (RNME) | TSDJ |
Formula | C15H14FNO4 |
IUPAC InChI Key | RUQNIAMSVQOXIU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14FNO4/c1-9-7-13(10(2)21-9)15(19)20-8-14(18)17-12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H,17,18) |
IUPAC Name | [2-[(4-fluorophenyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate |
Common Name | 2-[(4-Fluorophenyl)amino]-2-oxoethyl2,5-dimethyl-3-furoate |
Canonical SMILES (Daylight) | Cc1oc(c(c1)C(=O)OCC(=O)Nc1ccc(cc1)F)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326204 |
ChemSpider ID | 1768168 |
ChEMBL ID | 1490253 |
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, 11:08:48 (hh:mm:ss) |
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