C7H11N2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PSIQ
FormulaC7H11N2
IUPAC InChI Key
PBIDWHVVZCGMAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H12N2/c1-3-4-9-6-5-8(2)7-9/h3,5-6H,1,4,7H2,2H3
IUPAC Name
1-methyl-3-prop-2-enylimidazol-1-ium
Common Name
Canonical SMILES (Daylight)
C=CCn1cc[n+](c1)C
Number of atoms20
Net Charge1
Forcefieldmultiple
Molecule ID298998
ChEMBL ID 3306823
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

Available charge assignments

OFraMP_ID: 8

OFraMP_hash: 3c97d

Total charge: 1.06 
C1: -0.256
C2: -0.122
C3: -0.064
C4: -0.287
C5: 0.005
C6: -0.045
C7: -0.484
H1: 0.148
H10: 0.219
H11: 0.201
H2: 0.230
H3: 0.235
H4: 0.181
H5: 0.181
H6: 0.181
H7: 0.121
H8: 0.121
H9: 0.138
N1: 0.243
N2: 0.112

OFraMP_ID: 9

OFraMP_hash: db2cc

Total charge: 1.00 
C1: -0.157
C2: -0.211
C3: -0.075
C4: -0.348
C5: -0.014
C6: -0.088
C7: -0.390
H1: 0.232
H10: 0.187
H11: 0.159
H2: 0.136
H3: 0.697
H4: 0.171
H5: 0.171
H6: 0.171
H7: 0.112
H8: 0.112
H9: 0.132
N1: 0.213
N2: -0.210
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
Click to toggle size.

Coordinate and Topology Files

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 Time11:12:24 (hh:mm:ss)

Conditions of Use

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