3-Methyl-1,2-benzenediamine | C7H10N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F392
FormulaC7H10N2
IUPAC InChI Key
AXNUJYHFQHQZBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3
IUPAC Name
3-methylbenzene-1,2-diamine
Common Name3-Methyl-1,2-benzenediamine
Canonical SMILES (Daylight)
Nc1c(C)cccc1N
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID242
ChemSpider ID16633
ChEMBL ID 3183504
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

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Topology History

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.

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Data

Current Processing StateCompleted
Total Processing Time4:17:45 (hh:mm:ss)

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