Molecule Type | heteromolecule |
Residue Name (RNME) | QF8T |
Formula | C23H17N3O |
IUPAC InChI Key | ZCTRNROQYZIWRV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H17N3O/c1-25-19-15-9-8-14-18(19)20-21(16-10-4-2-5-11-16)24-26(22(20)23(25)27)17-12-6-3-7-13-17/h2-15H,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=c1n(C)c2ccccc2c2c1n(nc2c1ccccc1)c1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769337 |
ChEMBL ID | 300400 |
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 | 3:38:19 (hh:mm:ss) |
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