C16H18O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)65TM
FormulaC16H18O2
IUPAC InChI Key
PMOALYDYEGEJOE-LDYRWJSCSA-N
IUPAC InChI
InChI=1S/C16H18O2/c1-15-6-9-7-16(9,2)14(15)5-10-11(8-15)13(18)4-3-12(10)17/h3-4,9,14H,5-8H2,1-2H3/t9-,14+,15+,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C=CC(=O)C2=C1C[C@@H]1[C@](C2)(C)C[C@@H]2[C@@]1(C)C2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371264
ChEMBL ID 1097553
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 Time22:26:29 (hh:mm:ss)

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