| Molecule Type | heteromolecule |
| Residue Name (RNME) | XGJK |
| Formula | C23H19F3N5O2S2 |
| IUPAC InChI Key | RRRSXUWYXREAGP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C23H22F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-9,11,19,31H,10,27H2,1-3H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | N[C]1=[N]=CCC(=[N]=1)[C@H]1SC(=[N]=C1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C |
| Number of atoms | 54 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1249924 |
| Clinial Phase (ChEMBL) | 3 |
| 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 | 0:04:06 (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 |
|---|---|---|---|---|---|---|---|
| 1249924 | C23H19F3N5O2S2 | - | 54 | -1 | ATB | N/A | Compare with |
| 573574 | C23H19F3N5O2S2 | - | 54 | -1 | ATB | 0.000 | Compare with |
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