Molecule Type | heteromolecule |
Residue Name (RNME) | MFS7 |
Formula | C21H22FN3O5S |
IUPAC InChI Key | WOUFKNOSWYSXHH-MDZRGWNJSA-N |
IUPAC InChI | InChI=1S/C21H22FN3O5S/c1-5-10-7-6-8-11(22)13(10)14-12(9(2)30-24-14)17(26)23-15-18(27)25-16(20(28)29)21(3,4)31-19(15)25/h6-8,15-16,19H,5H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCc1cccc(c1c1noc(c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)O)(C)C)C)F |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1254244 |
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 | 0:03:41 (hh:mm:ss) |
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