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

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)37X6
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 ID29237
ChemSpider ID3741
ChEMBL ID 741
Clinial Phase (ChEMBL) 4
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) 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 Time14:57:07 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (10)RMSD Matrix (10)

Molid > Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1)  		Compare >
3034 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 1.073 Compare with
29237 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.525 Compare with
59189 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.475 Compare with
335849 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.532 Compare with
573963 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 1.306 Compare with
575930 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.000 Compare with
742121 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.114 Compare with
991965 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.011 Compare with
1067093 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.011 Compare with
1158271 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.543 Compare with
Previous Page Next Page

Tautomers/Stereoisomers of this Compound

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 50 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 50 kJ.mol-1 of the minimum energy.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1)  Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) >

Net Charge: 0 (Current Molecule Charge) (Count: 19)

Warning: there is a lower energy tautomer/stereoisomer than the current molecule.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1)  Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) >

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1)  Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) >

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1)  Qm Energy (Vacuum) (kJ.mol-1)  Qm Energy (PCM) (kJ.mol-1)  Energy Difference (Pcm - Vacuum) (kJ.mol-1) >

***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.

Similar compounds (1-11 of 11)

Molid > Formula  Iupac  Atoms  Charge  Curation 
3034 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
59189 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
335849 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
573963 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
575930 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
579225 C9H6Cl2N5 6-(2,3-Dichloropheny ... 22 -1 ATB
579235 C9H6Cl2N5 6-(2,3-Dichloropheny ... 22 -1 ATB
742121 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
991965 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
1067093 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
1158271 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
Previous Page Next Page

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.

Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
Previous Page Next Page

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

-4045459.22001