C11H15N5O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QWGY
FormulaC11H15N5O3S
IUPAC InChI Key
YAEQUCBGZWWYFE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15N5O3S/c1-2-3-15-7-8(13-10(12)14-9(7)18)16(11(15)20)6-19-5-4-17/h2,17-18H,1,3-6,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCn1c(=S)n(c2=[C](=[N]=[C](=[N]=c12)N)O)CC=C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309217
ChEMBL ID 118150
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 Time7 days, 5:23:07 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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