Molecule Type | heteromolecule |
Residue Name (RNME) | 9U4T |
Formula | C15H12F2N4O2 |
IUPAC InChI Key | SZSRVRMTQKTNSW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13F2N4O2/c1-18-15-19-7-8-5-12(14(22)21(2)13(8)20-15)23-11-4-3-9(16)6-10(11)17/h3-8,18H,1-2H3 |
IUPAC Name | |
Common Name | 6-(2,4-Difluorophenoxy)-8-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one |
Canonical SMILES (Daylight) | CN[C]1=[N]=C[C@@H]2C(=[N]=1)N(C(=O)C(=C2)Oc1ccc(F)cc1F)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326791 |
ChemSpider ID | 26335964 |
ChEMBL ID | 1766573 |
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 days, 11:17:53 (hh:mm:ss) |
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Status | Completed |
TI Solvent | SPC water |
Result | -70.2 +/- 1.9 kJ.mol-1 |
Experimental Solvent | None |
Experimental Value | NA +/- NA kJ.mol-1 |
ATB Version | 2.2 |
Completion Date | 2019-05-16 |
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