7-(4-Chlorophenyl)-3-hydroxy-4,6-dimethylbicyclo[3.2.1]oct-3-ene-2,8-dione | C16H15ClO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OGNQ
FormulaC16H15ClO3
IUPAC InChI Key
FBEICSBDGJGKIP-VFFVRTRHSA-N
IUPAC InChI
InChI=1S/C16H15ClO3/c1-7-11-8(2)14(18)16(20)13(15(11)19)12(7)9-3-5-10(17)6-4-9/h3-7,11-13,18H,1-2H3/t7-,11-,12-,13-/m0/s1
IUPAC Name
Common Name7-(4-Chlorophenyl)-3-hydroxy-4,6-dimethylbicyclo[3.2.1]oct-3-ene-2,8-dione
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@@H]1[C@@H](C)[C@@H]2C(=O)[C@H]1C(=O)C(=C2C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335256
ChemSpider ID331399
ChEMBL ID 1968108
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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, 7:06:09 (hh:mm:ss)

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