C37H30O18 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0TPR
FormulaC37H30O18
IUPAC InChI Key
CTVAVEOYQKVFFY-DUSGSIEYSA-N
IUPAC InChI
InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1
IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]phenyl]phenyl]chroman-3-yl] 3,4,5-trihydroxybenzoate
Common Name
Canonical SMILES (Daylight)
Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O)O
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID1823705
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 Time0:08:03 (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