CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27785 (7826)

Formula C₁₂H₄Cl₄O₂

MW 321.97

InChIKey DJHHDLMTUOLVHY-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 -33.03363

PM7_Total_Energy_ev -3184.69539

PM7_Electronic_Energy_ev -18863.65304

PM7_Dipole_Debye 3.63274

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 271.17

PM7_COSMO_Volue_cubic_ang 295.48

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.5204651162790697

OPENEYE_Name 1,2,3,4-tetrachlorodibenzo-p-dioxin

SMILES c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2

Canonical_SMILES Clc1c2Oc3ccccc3Oc2c(c(c1Cl)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,9,10,7,8,17,18,15,16,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;d10s11;s5s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;6.0813,-.5006,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;

Duplicates ChEBI27785

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.sdf

Formula	C₁₂H₄Cl₄O₂
MW	321.97
InChIKey	DJHHDLMTUOLVHY-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	-33.03363
PM7_Total_Energy_ev	-3184.69539
PM7_Electronic_Energy_ev	-18863.65304
PM7_Dipole_Debye	3.63274
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	271.17
PM7_COSMO_Volue_cubic_ang	295.48
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.5204651162790697
OPENEYE_Name	1,2,3,4-tetrachlorodibenzo-p-dioxin
SMILES	c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
Canonical_SMILES	Clc1c2Oc3ccccc3Oc2c(c(c1Cl)Cl)Cl
InChI	1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H
InChI_3D	1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,9,10,7,8,17,18,15,16,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCOOClClClClHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;d10s11;s5s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;6.0813,-.5006,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;
Duplicates	ChEBI27785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27785.sdf