C12H20O3Si | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IITE
FormulaC12H20O3Si
IUPAC InChI Key
ZDQWRXDCRYZBGI-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C12H20O3Si/c1-5-14-11-7-6-10(12(13)8-11)9-15-16(2,3)4/h8-9H,5-7H2,1-4H3/b10-9+
IUPAC Name
(6E)-3-ethoxy-6-(trimethylsilyloxymethylidene)cyclohex-2-en-1-one 3-ethoxy-6-(trimethylsilyloxymethylidene)cyclohex-2-en-1-one
Common Name
Canonical SMILES (Daylight)
CCOC1=CC(=O)/C(=C/O[Si](C)(C)C)/CC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID356019
ChEMBL ID 142772
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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

Data

Current Processing StateCompleted
Total Processing Time16:41:05 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use