C20H17Cl2NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F9MM
FormulaC20H17Cl2NO3
IUPAC InChI Key
QVEMLFNIOZASOI-KFKAGJAMSA-N
IUPAC InChI
InChI=1S/C20H17Cl2NO3/c1-20(2)19(23-10-7-8-13(21)14(22)9-10)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,15,18-19,23H,1-2H3/t15-,18+,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@H]2[C@H](OC([C@@H]2Nc2ccc(c(c2)Cl)Cl)(C)C)c2c(C1=O)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713569
ChEMBL ID 584746
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:26:06 (hh:mm:ss)

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