Molecule Type | heteromolecule |
Residue Name (RNME) | NKMN |
Formula | C14H12N3O5 |
IUPAC InChI Key | WGRHNNLJXVMOLO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N3O5/c1-21-12-7-10(11(17(19)20)8-13(12)22-2)14(18)16-9-3-5-15-6-4-9/h3-8H,1-2H3,(H,15,16,18) |
IUPAC Name | 4,5-dimethoxy-2-nitro-N-pyridin-4-ylbenzamide |
Common Name | 4,5-Dimethoxy-2-nitro-N-(4-pyridinyl)benzamide |
Canonical SMILES (Daylight) | COc1cc(C(=O)Nc2ccncc2)c(cc1OC)N(=O)=O |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 323325 |
ChemSpider ID | 677764 |
ChEMBL ID | 1406968 |
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 | 12:30:55 (hh:mm:ss) |
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