C44H28N4O8Zn | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W759
FormulaC44H28N4O8Zn
IUPAC InChI Key
KLCWBARYRDUBCZ-CTPWHPEQSA-N
IUPAC InChI
InChI=1S/C44H28N4O8.Zn/c49-25-9-21(10-26(50)17-25)41-33-1-2-34(45-33)42(22-11-27(51)18-28(52)12-22)36-5-6-38(47-36)44(24-15-31(55)20-32(56)16-24)40-8-7-39(48-40)43(37-4-3-35(41)46-37)23-13-29(53)19-30(54)14-23;/h1-20H,(H8-2,45,46,47,48,49,50,51,52,53,54,55,56);/q-2;+2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc(O)cc(c1)C1=c2ccc3n2[Zn@@]24n5c1ccc5C(=c1n2c(cc1)C(=c1n4c(=C3c2cc(O)cc(c2)O)cc1)c1cc(O)cc(c1)O)c1cc(O)cc(c1)O
Number of atoms85
Net Charge2
Forcefieldmultiple
Molecule ID337969
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time0:39:44 (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