1-Propylguanidine | C4H11N3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0G
FormulaC4H11N3
IUPAC InChI Key
BWMDMTSNSXYYSP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H11N3/c1-2-3-7-4(5)6/h2-3H2,1H3,(H4,5,6,7)
IUPAC Name
2-propylguanidine
Common Name1-Propylguanidine
Canonical SMILES (Daylight)
CCCN=C(N)N
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID16
ChemSpider ID394867
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) 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 Time10 days, 14:25:07 (hh:mm:ss)

Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
460297 C4H10N3 - 17 -1 ATB
460304 C4H9N3 - 16 -2 ATB
460296 C4H10N3 - 17 -1 ATB
460309 C4H8N3 - 15 -3 ATB
460301 C4H9N3 - 16 -2 ATB
460318 C4H10N3 - 17 -1 ATB
460295 C4H10N3 - 17 -1 ATB
460313 C4H8N3 - 15 -3 Error Error
460306 C4H9N3 - 16 -2 Error Error
Previous Page Next Page

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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation