C22H16ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OOAG
FormulaC22H16ClNO4
IUPAC InChI Key
BXTKANDSJQZVHL-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C22H16ClNO4/c1-26-22(25)21(28-20-12-6-17(23)7-13-20)16-4-10-19(11-5-16)27-18-8-2-15(14-24)3-9-18/h2-13,21H,1H3/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H](c1ccc(cc1)Oc1ccc(cc1)C#N)Oc1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825286
ChEMBL ID 3249089
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 Time3:52:22 (hh:mm:ss)

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