C22H22O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4SFQ
FormulaC22H22O3
IUPAC InChI Key
PDYNYWNQALHFBR-ITTUMRLJSA-N
IUPAC InChI
InChI=1S/C22H22O3/c1-3-22-14-13-18(25-22)19(21(23)16-7-5-4-6-8-16)20(22)15-9-11-17(24-2)12-10-15/h4-14,18-20H,3H2,1-2H3/t18-,19-,20+,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@]12C=C[C@H](O1)[C@@H]([C@H]2c1ccc(cc1)OC)C(=O)c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022623
ChEMBL ID 2392515
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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Data

Current Processing StateCompleted
Total Processing Time1:49:44 (hh:mm:ss)

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