C17H19N5OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CP8U
FormulaC17H19N5OS
IUPAC InChI Key
IHQQFCBSYXQMRX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N5OS/c1-12-10-13(2)22-16(19-12)20-17(21-22)24-9-8-15(23)18-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,18,23)
IUPAC Name
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(phenylmethyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccccc1)CCS[C]1=[N]=[C]2=[N]=C(C=C(N2N=1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727302
ChEMBL ID 1495717
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 Time22:48:05 (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