C23H17Cl2NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I6S7
FormulaC23H17Cl2NO4
IUPAC InChI Key
VLNZQNDEQWPRPO-HSZRJFAPSA-N
IUPAC InChI
InChI=1S/C23H17Cl2NO4/c1-30-16-9-7-14(8-10-16)19(27)13-23(29)20-17(24)11-12-18(25)21(20)26(22(23)28)15-5-3-2-4-6-15/h2-12,29H,13H2,1H3/t23-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)C[C@@]1(O)c2c(Cl)ccc(c2N(C1=O)c1ccccc1)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028297
ChEMBL ID 3360390
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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Current Processing StateCompleted
Total Processing Time2:22:26 (hh:mm:ss)

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