C36H30N6O3S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IY92
FormulaC36H30N6O3S3
IUPAC InChI Key
WKPDWTCQWIYKDG-QKDODKLFSA-N
IUPAC InChI
InChI=1S/C36H33N6O3S3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N[C@H](C2=[N]=C(C(=O)N[C@H](C3=[N]=C(C(=O)N[C@H](C4=[N]=C1CS4)Cc1ccccc1)CS3)Cc1ccccc1)CS2)Cc1ccccc1
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID330461
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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 Time0:03:50 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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