CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194771 (107954)

Formula C₄H₂Cl₂N₂

MW 148.98

InChIKey JZSAUQMXKHBZEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.7834

PSA 25.78

MR 32.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.50998

PM7_Total_Energy_ev -1423.14611

PM7_Electronic_Energy_ev -5418.10748

PM7_Dipole_Debye 3.45465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 150.71

PM7_COSMO_Volue_cubic_ang 143.78

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -6.3695

PM7_Electronigativity_ev 6.3695

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 4.358204989794822

OPENEYE_Name 3,5-dichloropyridazine

SMILES c1c(cnnc1Cl)Cl

Canonical_SMILES Clc1cnnc(c1)Cl

InChI 1/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H

InChI_3D 1S/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6/rA:10nCCCCNNClClHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s1;s2;/rC:;1.7348,0,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;

Duplicates ChEBI194771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.sdf

Formula	C₄H₂Cl₂N₂
MW	148.98
InChIKey	JZSAUQMXKHBZEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.7834
PSA	25.78
MR	32.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.50998
PM7_Total_Energy_ev	-1423.14611
PM7_Electronic_Energy_ev	-5418.10748
PM7_Dipole_Debye	3.45465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	150.71
PM7_COSMO_Volue_cubic_ang	143.78
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-6.3695
PM7_Electronigativity_ev	6.3695
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	4.358204989794822
OPENEYE_Name	3,5-dichloropyridazine
SMILES	c1c(cnnc1Cl)Cl
Canonical_SMILES	Clc1cnnc(c1)Cl
InChI	1/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H
InChI_3D	1S/C4H2Cl2N2/c5-3-1-4(6)8-7-2-3/h1-2H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6/rA:10nCCCCNNClClHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s1;s2;/rC:;1.7348,0,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;
Duplicates	ChEBI194771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194771.sdf