C8N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4WWJ
FormulaC8N2O4S
IUPAC InChI Key
GIZDGZKWGKHPFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H20N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11-14H,1-8H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCN1CCN(CC1)CCS(O)(O)O
Number of atoms15
Net Charge-2
Forcefieldmultiple
Molecule ID337923
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 Time5:30:51 (hh:mm:ss)

Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
302661 C8H17N2O4S - 32 -1 ATB
5379 C8H18N2O4S - 33 0 ATB
241005 C8H18N2O4S - 33 0 ATB
32239 C8H18N2O4S - 33 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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