Molecule Type | heteromolecule |
Residue Name (RNME) | YNSQ |
Formula | C10H8ClN3O3 |
IUPAC InChI Key | UYRZVBWKFXQXQW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H8ClN3O3/c1-4(15)13-7-6(11)10(17)8-5(9(7)16)3-12-14(8)2/h3H,1-2H3,(H,13,15) |
IUPAC Name | |
Common Name | N-(6-Chloro-1-methyl-4,7-dioxo-4,7-dihydro-1H-indazol-5-yl)acetamide |
Canonical SMILES (Daylight) | CC(=O)NC1=C(Cl)C(=O)c2c(C1=O)cnn2C |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73722 |
ChemSpider ID | 24681441 |
ChEMBL ID | 172629 |
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 | 13:12:09 (hh:mm:ss) |
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