C22H12Cl4N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WVYZ
FormulaC22H12Cl4N2O6
IUPAC InChI Key
GJVYKJZHPIQLTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H12Cl4N2O6/c23-12-7-13(19(33)10-3-1-8(29)5-14(10)31)28(22(12)26)18-16(24)21(25)27-17(18)20(34)11-4-2-9(30)6-15(11)32/h1-7,27,29-32H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(c(c1)O)C(=O)c1cc(c(n1c1c([nH]c(c1Cl)Cl)C(=O)c1ccc(cc1O)O)Cl)Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960656
ChEMBL ID 3393628
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:54:02 (hh:mm:ss)

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