C22H28O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MYID
FormulaC22H28O2
IUPAC InChI Key
UQUAUHSICWJZGH-QHFRAPSCSA-N
IUPAC InChI
InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h4,8,10,13-14,16-18H,1,5-7,9,11-12H2,2-3H3/t14-,16+,17+,18+,21+,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC[C@H]1C[C@H]2[C@H]([C@@]3(C1=CC(=O)CC3)C)CC[C@]1([C@@H]2CCC1=O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID299149
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:38 (hh:mm:ss)

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