Molecule Type | heteromolecule |
Residue Name (RNME) | W07Z |
Formula | C18H13ClN2O2 |
IUPAC InChI Key | QRJHCXJOYLGXCC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H13ClN2O2/c1-3-4-17(22)20-12-6-7-14(19)13(10-12)18-21-15-9-11(2)5-8-16(15)23-18/h5-10H,1-2H3,(H,20,22) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC#CC(=O)Nc1ccc(c(c1)C1=[N]=[C]2=CC(=CC=C2O1)C)Cl |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350900 |
ChEMBL ID | 34078 |
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, 17:12:11 (hh:mm:ss) |
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