C16H23N5O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XGO8
FormulaC16H23N5O2S
IUPAC InChI Key
IGANUNMPALGNEX-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H23N5O2S/c1-12-8-13(2)21(18-12)11-15(22)20(16-17-4-7-24-16)10-14-9-19(3)5-6-23-14/h4,7-8,14H,5-6,9-11H2,1-3H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCO[C@H](C1)CN(C(=O)Cn1nc(cc1C)C)C1=[N]=[CH]=CS1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031165
ChEMBL ID 3458147
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 Time1:34:02 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use