C29H31O13 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)95OA
FormulaC29H31O13
IUPAC InChI Key
NSTVVHHTQWFRDI-WTCCPRGCSA-N
IUPAC InChI
InChI=1S/C29H32O13/c1-37-20-11-16(5-8-18(20)30)6-9-24(32)41-23-15-29(36,28(34)35)14-19(31)26(23)42-25(33)10-7-17-12-21(38-2)27(40-4)22(13-17)39-3/h5-13,19,23,26,30-31,36H,14-15H2,1-4H3,(H,34,35)/b9-6-,10-7-/t19-,23-,26-,29+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C\C(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2OC(=O)/C=C\c2ccc(c(c2)OC)O)(O)C(=[O-])O)cc(c1OC)OC
Number of atoms73
Net Charge-1
Forcefieldmultiple
Molecule ID763364
Tautomer Group IDNone
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 Time0:10:53 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation