C19H17ClNO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F7TF
FormulaC19H17ClNO5
IUPAC InChI Key
SLKUNPJGOHDCRD-DLBZAZTESA-N
IUPAC InChI
InChI=1S/C19H18ClNO5/c1-21-17(10-5-4-6-11(20)7-10)16(19(23)24)12-8-14(25-2)15(26-3)9-13(12)18(21)22/h4-9,16-17H,1-3H3,(H,23,24)/t16-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)C(=O)N([C@@H]([C@H]2C(=O)O)c1cccc(c1)Cl)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805175
ChEMBL ID 1594549
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time5:18:05 (hh:mm:ss)

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