Molecule Type | heteromolecule |
Residue Name (RNME) | ZQYL |
Formula | C20H18N6 |
IUPAC InChI Key | WVHWXKKZBCIJKM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H18N6/c1-14-10-15(2)12-17(11-14)24-20-23-7-5-18(25-20)26-9-8-22-19(26)16-4-3-6-21-13-16/h3-13,24H,1-2H3 |
IUPAC Name | N-(3,5-dimethylphenyl)-4-(2-pyridin-3-ylimidazol-1-yl)pyrimidin-2-amine |
Common Name | |
Canonical SMILES (Daylight) | Cc1cc(cc(c1)C)N[C]1=[N]=[CH]=CC(=[N]=1)N1C=[CH]=[N]=C1C1=CC=[CH]=[N]=C1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769131 |
ChEMBL ID | 48834 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 4:43:59 (hh:mm:ss) |
Access to this feature is currently restricted