C21H18ClNO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)266T
FormulaC21H18ClNO5
IUPAC InChI Key
OMZQBJVVNZMDEV-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C21H18ClNO5/c1-27-21(26)17(10-13-5-3-2-4-6-13)23-19(24)16-11-15-9-14(12-22)7-8-18(15)28-20(16)25/h2-9,11,17H,10,12H2,1H3,(H,23,24)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H](NC(=O)c1cc2cc(CCl)ccc2oc1=O)Cc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907825
ChEMBL ID 87101
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 Time2:22:04 (hh:mm:ss)

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