CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28119 (8036)

Formula C₁₂H₄Cl₄O₂

MW 321.97

InChIKey HGUFODBRKLSHSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 6.1982

PSA 18.46

MR 73.072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.74836

PM7_Total_Energy_ev -3185.01863

PM7_Electronic_Energy_ev -18348.03302

PM7_Dipole_Debye 0.00116

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 276.59

PM7_COSMO_Volue_cubic_ang 297.87

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.5093516539440204

OPENEYE_Name 2,3,7,8-tetrachlorodibenzo-p-dioxin

SMILES c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl

Canonical_SMILES Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl

InChI 1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

InChI_3D 1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,15,16,17,18,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;

Duplicates ChEBI28119

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.sdf

Formula	C₁₂H₄Cl₄O₂
MW	321.97
InChIKey	HGUFODBRKLSHSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	6.1982
PSA	18.46
MR	73.072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.74836
PM7_Total_Energy_ev	-3185.01863
PM7_Electronic_Energy_ev	-18348.03302
PM7_Dipole_Debye	0.00116
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	276.59
PM7_COSMO_Volue_cubic_ang	297.87
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.5093516539440204
OPENEYE_Name	2,3,7,8-tetrachlorodibenzo-p-dioxin
SMILES	c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl
Canonical_SMILES	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl
InChI	1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChI_3D	1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,15,16,17,18,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;
Duplicates	ChEBI28119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28119.sdf