C17H11ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4218
FormulaC17H11ClN2O4
IUPAC InChI Key
VYLPTAIYPFRUCX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H11ClN2O4/c18-11-6-8-14(15(9-11)20(23)24)19-17(22)13-7-5-10-3-1-2-4-12(10)16(13)21/h1-9,21H,(H,19,22)
IUPAC Name
N-(4-chloro-2-nitrophenyl)-1-hydroxynaphthalene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=N(=O)c1c(NC(=O)c2c(O)c3ccccc3cc2)ccc(Cl)c1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332835
ChEMBL ID 1814518
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 22:10:04 (hh:mm:ss)

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