Molecule Type | heteromolecule |
Residue Name (RNME) | N0XF |
Formula | C22H16N3O2 |
IUPAC InChI Key | QBBRNNXNMMEKCV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H18N3O2/c1-15-8-10-17(11-9-15)25-21(13-20(26)16-5-4-12-23-14-16)24-19-7-3-2-6-18(19)22(25)27/h2-6,8-12,14H,7,13H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)N1C(=[N]=C2C(=CC=CC2)C1=O)CC(=O)c1cccnc1 |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1769083 |
ChEMBL ID | 46934 |
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 | 2:58:05 (hh:mm:ss) |
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