| Molecule Type | heteromolecule |
| Residue Name (RNME) | X7AG |
| Formula | C19H20F3N3O3 |
| IUPAC InChI Key | SYJQIKNUQGLVOG-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13,24H,7-12H2 |
| IUPAC Name | 2-morpholin-4-ylethyl 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(C1=CC=[CH]=[N]=C1Nc1cccc(c1)C(F)(F)F)OCCN1CCOCC1 |
| Number of atoms | 48 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249949 |
| ChEMBL ID | 2105059 |
| 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 | 2:16:53 (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 |
|---|---|---|---|---|---|---|---|
| 571000 | C19H20F3N3O3 | 2-morpholin-4-ylethy ... | 48 | 0 | ATB | 0.000 | Compare with |
| 1249949 | C19H20F3N3O3 | 2-morpholin-4-ylethy ... | 48 | 0 | ATB | 5.390 | Compare with |
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