Molecule Type | heteromolecule |
Residue Name (RNME) | JA89 |
Formula | C23H26N6O2 |
IUPAC InChI Key | OLQPVVBNHTYONY-KOEQRZSOSA-N |
IUPAC InChI | InChI=1S/C23H28N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-6,9,15,17,28H,7-8,10-14,16H2,1H3/b25-17+ |
IUPAC Name | N-[(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine |
Common Name | |
Canonical SMILES (Daylight) | Cc1cccc(c1)/C=N/N[C]1=CC(=[N]=[C](=[N]=1)OCC[C]1=CC=CC=[N]=1)N1CCOCC1 |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569290 |
ChEMBL ID | 4297643 |
Clinial Phase (ChEMBL) | 2 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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