C9H14N8OS3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)28VJ
FormulaC9H14N8OS3
IUPAC InChI Key
ADQQODCEUTUHRA-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C9H16N8OS3/c10-6-7(17-21(18)16-6)13-1-2-19-3-5-4-20-9(14-5)15-8(11)12/h15H,1-4,11-12H2,(H2,10,16)(H,13,17)/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]=C(N)NC1=[N]=C(CS1)CSCCNc1n[s@@](=O)nc1N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306546
ChEMBL ID 302907
Visibility Public
Molecule Tags

Format

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 Time1 day, 20:04:24 (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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