C19H18ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)STXN
FormulaC19H18ClNO4
IUPAC InChI Key
QMVGSHADBBCXEE-AUWJEWJLSA-N
IUPAC InChI
InChI=1S/C19H18ClNO4/c1-21-15-6-5-12(20)10-13(15)14(19(21)22)7-11-8-16(23-2)18(25-4)17(9-11)24-3/h5-10H,1-4H3/b14-7-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C\2/c3cc(Cl)ccc3N(C2=O)C)cc(c1OC)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748986
ChEMBL ID 2385436
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:16:02 (hh:mm:ss)

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