C20H20O6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N4BQ
FormulaC20H20O6
IUPAC InChI Key
PSIJQWWYMSJRJZ-GZZIYMDFSA-N
IUPAC InChI
InChI=1S/C20H20O6/c1-19-8-15(11-5-7-24-9-11)26-18(23)12(19)4-6-20-10-25-17(22)13(20)2-3-14(21)16(19)20/h2-3,5,7,9,12-13,15-16H,4,6,8,10H2,1H3/t12-,13+,15+,16-,19+,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@@H](C[C@]2([C@@H]1CC[C@@]13[C@@H]2C(=O)C=C[C@H]3C(=O)OC1)C)c1ccoc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID569444
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 Time10:49:10 (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