Molecule Type | heteromolecule |
Residue Name (RNME) | GJEO |
Formula | C20H16FNO5S |
IUPAC InChI Key | MDMUQZMOUPDVPY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16FNO5S/c1-26-16-10-12-17(13-11-16)28(24,25)27-19-5-3-2-4-18(19)22-20(23)14-6-8-15(21)9-7-14/h2-13H,1H3,(H,22,23) |
IUPAC Name | [2-[(4-fluorobenzoyl)amino]phenyl] 4-methoxybenzenesulfonate |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)S(=O)(=O)Oc1ccccc1NC(=O)c1ccc(cc1)F |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769122 |
ChEMBL ID | 44322 |
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 | 3:28:02 (hh:mm:ss) |
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