2-[(2-Methyl-2-propanyl)amino]-2-oxoethylN'-allyl-N-cyanocarbamimidothioate | C11H18N4OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FQQV
FormulaC11H18N4OS
IUPAC InChI Key
ZMGIJVBDLFNEFA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H18N4OS/c1-5-6-13-10(14-8-12)17-7-9(16)15-11(2,3)4/h5H,1,6-7H2,2-4H3,(H,13,14)(H,15,16)
IUPAC Name
Common Name2-[(2-Methyl-2-propanyl)amino]-2-oxoethylN'-allyl-N-cyanocarbamimidothioate
Canonical SMILES (Daylight)
N#C/N=C(\NCC=C)/SCC(=O)NC(C)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320157
ChemSpider ID574377
ChEMBL ID 1299883
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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:02:38 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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