| Molecule Type | heteromolecule |
| Residue Name (RNME) | 3YEJ |
| Formula | C18H16ClFN2O5S |
| IUPAC InChI Key | HEZKTVZLMGYXPS-JFILPPLUSA-N |
| IUPAC InChI | InChI=1S/C18H16ClFN2O5S/c1-18(2)13(17(25)26)22-15(24)11(16(22)28-18)21-14(23)7-6-27-12(7)10-8(19)4-3-5-9(10)20/h3-6,11-13,16H,1-2H3,(H,21,23)(H,25,26)/t11-,12-,13+,16-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(C1=CO[C@@H]1c1c(F)cccc1Cl)N[C@H]1C(=O)N2[C@H]1SC([C@H]2C(=O)O)(C)C |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249795 |
| 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 | 3:44:09 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 1249795 | C18H16ClFN2O5S | - | 44 | 0 | ATB | 0.000 | Compare with |
| 1237218 | C18H16ClFN2O5S | - | 44 | 0 | ATB | 13.078 | Compare with |
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