C21H18Cl2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LMEN
FormulaC21H18Cl2N2O4
IUPAC InChI Key
PKKUPJBNYDTFOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18Cl2N2O4/c22-16-6-5-14(11-17(16)23)24-7-9-25(10-8-24)20(26)13-28-19-12-21(27)29-18-4-2-1-3-15(18)19/h1-6,11-12H,7-10,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)COc1cc(=O)oc2c1cccc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022641
ChEMBL ID 2393498
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:02:33 (hh:mm:ss)

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