C42H28O35 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KRDL
FormulaC42H28O35
IUPAC InChI Key
ZUQVNBSPOPJLIQ-VFKUOBBCSA-N
IUPAC InChI
InChI=1S/C42H34O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h1-3,6,18-20,43-63H,4-5,7H2/b8-1-,9-2-,10-3-,13-6-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/C=C\1/C2=C(O)C(=C(O1)OC1=C(O)C(=C(O/C/1=C\O)OC1=C(OC(=C([C@H]1O)O)OC1=C(O)C(=C(O/C/1=C\O)OC1=C(OC(=C([C@H]1O)O)OC1=C(OC(=C([C@H]1O)O)OC1=C(O)C(=C(O2)O/C/1=C\O)O)CO)CO)O)CO)O)O
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID459021
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 Time0:12:10 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation