C18H11ClN6O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NMN0
FormulaC18H11ClN6O7
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 atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741586
ChEMBL ID 1977091
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:34:20 (hh:mm:ss)

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