C20H18ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KGXR
FormulaC20H18ClN3O4
IUPAC InChI Key
OITGUMJRGHZYTK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18ClN3O4/c1-23-19(26)10-11-24(20(23)27)12-14-6-2-5-9-17(14)28-13-18(25)22-16-8-4-3-7-15(16)21/h2-11H,12-13H2,1H3,(H,22,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1Cl)COc1ccccc1Cn1ccc(=O)n(c1=O)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960780
ChEMBL ID 3398084
Visibility Public
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Format

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:54:27 (hh:mm:ss)

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