3-Hydroxy-4,6-dimethyl-7-phenylbicyclo[3.2.1]oct-3-ene-2,8-dione | C16H16O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5QRQ
FormulaC16H16O3
IUPAC InChI Key
WLSYARRHXDDHHS-WTFGDDLMSA-N
IUPAC InChI
InChI=1S/C16H16O3/c1-8-11-9(2)14(17)16(19)13(15(11)18)12(8)10-6-4-3-5-7-10/h3-8,11-13,17H,1-2H3/t8-,11-,12-,13-/m0/s1
IUPAC Name
Common Name3-Hydroxy-4,6-dimethyl-7-phenylbicyclo[3.2.1]oct-3-ene-2,8-dione
Canonical SMILES (Daylight)
OC1=C(C)[C@@H]2[C@@H]([C@H]([C@H](C1=O)C2=O)c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335351
ChemSpider ID331398
ChEMBL ID 1970629
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:40:20 (hh:mm:ss)

ATB Pipeline Setting

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