CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36697 (11944)

Formula C₆H₂Cl₄

MW 215.89

InChIKey JHBKHLUZVFWLAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.3002

PSA 0

MR 46.482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.67784

PM7_Total_Energy_ev -1831.38885

PM7_Electronic_Energy_ev -7757.55372

PM7_Dipole_Debye 0.00046

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 192.66

PM7_COSMO_Volue_cubic_ang 197.5

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -5.696

PM7_Electronigativity_ev 5.696

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 3.7241065197428833

OPENEYE_Name 1,2,4,5-tetrachlorobenzene

SMILES c1c(c(cc(c1Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(cc1Cl)Cl

InChI 1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H

InChI_3D 1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8,9,10)/rA:12nCCCCCCClClClClHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI36697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.sdf

Formula	C₆H₂Cl₄
MW	215.89
InChIKey	JHBKHLUZVFWLAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.3002
PSA	0
MR	46.482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.67784
PM7_Total_Energy_ev	-1831.38885
PM7_Electronic_Energy_ev	-7757.55372
PM7_Dipole_Debye	0.00046
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	192.66
PM7_COSMO_Volue_cubic_ang	197.5
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-5.696
PM7_Electronigativity_ev	5.696
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	3.7241065197428833
OPENEYE_Name	1,2,4,5-tetrachlorobenzene
SMILES	c1c(c(cc(c1Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1Cl)Cl
InChI	1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
InChI_3D	1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8,9,10)/rA:12nCCCCCCClClClClHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI36697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36697.sdf