Lamotrigine | C9H7Cl2N5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WV15
FormulaC9H7Cl2N5
IUPAC InChI Key
PKGCGPZHYLSGII-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,12H2,(H2,13,16)
IUPAC Name
6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine
Common NameLamotrigine
Canonical SMILES (Daylight)
NC1=[N]=[C](=NN=C1c1cccc(c1Cl)Cl)N
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID573963
ChemSpider ID3741
ChEMBL ID 741
Clinial Phase (ChEMBL) 4
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 3:00:11 (hh:mm:ss)

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