C17H18N6O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)29CK
FormulaC17H18N6O3S
IUPAC InChI Key
NEJQCWAJFTVEMZ-TYZXPVIJSA-N
IUPAC InChI
InChI=1S/C17H21N6O3S/c18-7-5-14(11-3-1-2-4-11)23-9-13(17(22-23)27(24,25)26)15-12-6-8-19-16(12)21-10-20-15/h6,8-12,14,19,24-26H,1-5H2/t12?,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC[C@@H](n1cc(c(n1)S(O)(O)O)C1=[N]=[CH]=[N]=C2[C@@H]1C=CN2)C1CCCC1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID458779
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 2000 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, 2:59:36 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation