Molecule Type | heteromolecule |
Residue Name (RNME) | 94EY |
Formula | C17H12N4O |
IUPAC InChI Key | GCCRHGGZSCTFKG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H12N4O/c22-17-19-15(11-4-2-1-3-5-11)9-16(20-17)12-6-7-14-13(8-12)10-18-21-14/h1-10H,(H,18,21)(H,19,22) |
IUPAC Name | 4-(1H-indazol-5-yl)-6-phenyl-1H-pyrimidin-2-one |
Common Name | |
Canonical SMILES (Daylight) | O=[C]1=[N]=C(C=C(N1)c1ccccc1)c1ccc2c(c1)cn[nH]2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275212 |
ChEMBL ID | 526133 |
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 | 1 day, 13:51:17 (hh:mm:ss) |
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