C21H20O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DW0L
FormulaC21H20O2
IUPAC InChI Key
TWQKCPQAOKRRQX-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C21H20O2/c1-11-7-13(3)17-16(8-11)10-21(19(17)22)9-15-6-5-12(2)14(4)18(15)20(21)23/h5-8H,9-10H2,1-4H3/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(C)c2c(c1)C[C@]1(C2=O)Cc2c(C1=O)c(C)c(cc2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741601
ChEMBL ID 1977431
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 Time1:32:03 (hh:mm:ss)

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