Molecule Type | heteromolecule |
Residue Name (RNME) | NMN0 |
Formula | C18H11ClN6O7 |
IUPAC InChI Key | WJMYZZCGAHIHHO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H13ClN6O7/c19-10-8-20-18(21-9-10)32-15-6-5-11(7-14(15)25(30)31)22-17(27)23-16(26)12-3-1-2-4-13(12)24(28)29/h1-9H,(H,28,29)(H,30,31)(H2,22,23,26,27) |
IUPAC Name | N-[[4-(5-chloropyrimidin-2-yl)oxy-3-(dioxidoamino)phenyl]carbamoyl]-2-(dihydroxyamino)benzamide N-[[4-(5-chloropyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-nitrobenzamide 2-(5-chloropyrimidin-2-yl)oxy-N-hydroxy-5-[[2-(hydroxy-oxidoazaniumyl)benzoyl]carbamoylamino]benzeneamine oxide |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(c(c1)[N+](=O)[O-])O[C]1=[N]=CC(=[CH]=[N]=1)Cl |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741586 |
ChEMBL ID | 1977091 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 3:34:20 (hh:mm:ss) |
Access to this feature is currently restricted