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

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GT7E
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 ID575930
ChemSpider ID3741
ChEMBL ID 741
Clinial Phase (ChEMBL) 4
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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:

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 Time8 days, 4:35:09 (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 
575930 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.000 Compare with
1067093 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.011 Compare with
991965 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.011 Compare with
742121 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.114 Compare with
59189 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.475 Compare with
29237 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.525 Compare with
335849 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.532 Compare with
1158271 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 0.543 Compare with
3034 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 1.073 Compare with
573963 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB 1.306 Compare with
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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)

The current molecule is the lowest energy tautomer/stereoisomer.

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 
1158271 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
1067093 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
991965 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
742121 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
579235 C9H6Cl2N5 6-(2,3-Dichloropheny ... 22 -1 ATB
579225 C9H6Cl2N5 6-(2,3-Dichloropheny ... 22 -1 ATB
573963 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
335849 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
59189 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
29237 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
3034 C9H7Cl2N5 6-(2,3-Dichloropheny ... 23 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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