Molecule Type | heteromolecule |
Residue Name (RNME) | Y3M0 |
Formula | C19H20N4O |
IUPAC InChI Key | UQWHVDPVOKMRDD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H20N4O/c1-22-8-10-23(11-9-22)19-20-17(15-5-3-2-4-6-15)13-18(21-19)16-7-12-24-14-16/h2-7,12-14H,8-11H2,1H3 |
IUPAC Name | 4-furan-3-yl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine |
Common Name | |
Canonical SMILES (Daylight) | CN1CCN(CC1)[C]1=[N]=C(C=[C](=[N]=1)c1ccoc1)c1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769042 |
ChEMBL ID | 43434 |
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 | 2:48:18 (hh:mm:ss) |
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