C9H6Cl2N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AYZ4
FormulaC9H6Cl2N5
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 Name
Canonical SMILES (Daylight)
NC1=[N]=[C](=NN=C1c1cccc(c1Cl)Cl)N
Number of atoms22
Net Charge-1
Forcefieldmultiple
Molecule ID579235
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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 Time34 days, 22:59:59 (hh:mm:ss)

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.

Net Charge: -1 (Current Molecule Charge) (Count: 9)

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) 

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
29237 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
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
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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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