Molecule Type | heteromolecule |
Residue Name (RNME) | 6M08 |
Formula | C15H13N3O4 |
IUPAC InChI Key | OJVDKIZEKRQNQK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13N3O4/c1-10-5-4-6-11(9-10)14(19)16-17-15(20)12-7-2-3-8-13(12)18(21)22/h2-9H,1H3,(H,16,19)(H,17,20) |
IUPAC Name | 3-methyl-N'-(2-nitrobenzoyl)benzohydrazide |
Common Name | N'-(3-Methylbenzoyl)-2-nitrobenzohydrazide |
Canonical SMILES (Daylight) | Cc1cc(ccc1)C(=O)NNC(=O)c1ccccc1N(=O)=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323680 |
ChemSpider ID | 2353493 |
ChEMBL ID | 1415659 |
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, 20:58:15 (hh:mm:ss) |
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