C7H9N2 | MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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 StateTemplate
Total Processing Time13:38:20 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P39X
FormulaC7H9N2
IUPAC InChI Key
YMFPDXJBQSYZIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,8-9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=[NH2])c1ccccc1
Number of atoms18
Net Charge1
Forcefieldmultiple
Molecule ID34583
PDB hetId BAM
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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

Topology History

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-5 of 5)

Molid  Formula  Iupac  Atoms  Charge  Curation 
24628 C7H8N2 - 17 0 ATB
26215 C7H8N2 - 17 0 ATB
188 C7H9N2 - 18 1 ATB
34537 C7H9N2 - 18 1 Error
37001 C7H9N2 - 18 1 Error
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ATB Pipeline Setting

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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)