C28H22Cl2FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ERBK
FormulaC28H22Cl2FNO3
IUPAC InChI Key
YXWCBRDRVXHABN-HQMQLZDTSA-N
IUPAC InChI
InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-/t21-,25-,26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1[C@H](C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID2022495
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 Time0:04:03 (hh:mm:ss)

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