C50H46N4O2S5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TNWM
FormulaC50H46N4O2S5
IUPAC InChI Key
IMXNGBTYTNECLJ-ZONNCAFXSA-N
IUPAC InChI
InChI=1S/C50H46N4O2S5/c1-3-5-7-11-17-34-30-42(58-44(34)33-23-25-39(26-24-33)54(37-19-13-9-14-20-37)38-21-15-10-16-22-38)46-52-48-49(60-46)53-47(61-48)43-31-35(18-12-8-6-4-2)45(59-43)41-28-27-40(57-41)29-36(32-51)50(55)56/h9-10,13-16,19-31H,3-8,11-12,17-18H2,1-2H3,(H,55,56)/b36-29+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc(sc1c1ccc(cc1)N(c1ccccc1)c1ccccc1)C1=[N]=C2C(=[N]=C(S2)c2sc(c(c2)CCCCCC)c2ccc(s2)/C=C(/C(=O)O)\C#N)S1
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID341281
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 Time0:14:03 (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