CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27936 (7923)

Formula C₁₂H₄Cl₄O₂

MW 321.97

InChIKey OTQFXRBLGNEOGH-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 -40.23613

PM7_Total_Energy_ev -3185.01376

PM7_Electronic_Energy_ev -18614.24519

PM7_Dipole_Debye 0.00326

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 280.11

PM7_COSMO_Volue_cubic_ang 300.23

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.4652919909615867

OPENEYE_Name 1,3,6,8-tetrachlorodibenzo-p-dioxin

SMILES c1c2c(c(cc1Cl)Cl)Oc3cc(cc(c3O2)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1)Oc1c(O2)cc(cc1Cl)Cl

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

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

AuxInfo 1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,15,16,17,18,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s8;s6s7;s9;s10;s11;s12;s1;s2;s3;s4;/rC:.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;6.0817,1.5078,0;.8679,2.5134,0;4.3412,-1.5013,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;5.6486,-.2501,0;

Duplicates ChEBI27936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.sdf

Formula	C₁₂H₄Cl₄O₂
MW	321.97
InChIKey	OTQFXRBLGNEOGH-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	-40.23613
PM7_Total_Energy_ev	-3185.01376
PM7_Electronic_Energy_ev	-18614.24519
PM7_Dipole_Debye	0.00326
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	280.11
PM7_COSMO_Volue_cubic_ang	300.23
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.4652919909615867
OPENEYE_Name	1,3,6,8-tetrachlorodibenzo-p-dioxin
SMILES	c1c2c(c(cc1Cl)Cl)Oc3cc(cc(c3O2)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1)Oc1c(O2)cc(cc1Cl)Cl
InChI	1/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H
InChI_3D	1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H
AuxInfo	1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,15,16,17,18,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s8;s6s7;s9;s10;s11;s12;s1;s2;s3;s4;/rC:.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;;5.2154,1.0084,0;.8679,1.5134,0;4.3422,-.5013,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;6.0817,1.5078,0;.8679,2.5134,0;4.3412,-1.5013,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;5.6486,-.2501,0;
Duplicates	ChEBI27936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27936.sdf