C20H20O7 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H6K7
FormulaC20H20O7
IUPAC InChI Key
PZAUPCCHLQWMAF-IAXXMGCBSA-N
IUPAC InChI
InChI=1S/C20H20O7/c1-19-7-14(10-4-5-25-8-10)27-18(24)12(19)6-15(22)20-9-26-17(23)11(20)2-3-13(21)16(19)20/h2-5,8,11-12,14-16,22H,6-7,9H2,1H3/t11-,12+,14-,15+,16+,19-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@@H](C[C@]2([C@@H]1C[C@@H](O)[C@@]13[C@@H]2C(=O)C=C[C@H]3C(=O)OC1)C)c1ccoc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID569442
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 Time7:45:35 (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