C17H18O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8MRT
FormulaC17H18O3
IUPAC InChI Key
IRHVCJVCISOATN-YCOJEUHLSA-N
IUPAC InChI
InChI=1S/C17H18O3/c18-15(13-12-14-6-2-1-3-7-14)8-4-9-16-10-5-11-17(19)20-16/h1-8,11,16H,9-10,12-13H2/b8-4+/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CCc1ccccc1)/C=C/C[C@H]1CC=CC(=O)O1
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID714626
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:29:22 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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Similar compounds (1-1 of 1)

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