CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34224 (10777)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey BLAYIQLVUNIICD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 1

XLogP3 0

XLogP 6.29

logP 5.9672

PSA 0

MR 71.918

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.26604

PM7_Total_Energy_ev -2622.184

PM7_Electronic_Energy_ev -15181.56217

PM7_Dipole_Debye 1.03598

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 260.65

PM7_COSMO_Volue_cubic_ang 296.64

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 3.57518116733755

OPENEYE_Name 1,2,4,5-tetrachloro-3-phenyl-benzene

SMILES c1ccc(cc1)c2c(c(cc(c2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1Cl)c1ccccc1)Cl

InChI 1/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H

InChI_3D 1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;d3;;d4s5;s7;d6;s6;d8s9;s8d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;.8631,4.5155,0;-.872,3.5104,0;.872,3.5104,0;-1.7396,5.0079,0;1.7261,5.0206,0;-1.7373,3.0091,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,5.5155,0;

Duplicates ChEBI34224

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	BLAYIQLVUNIICD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	1
XLogP3	0
XLogP	6.29
logP	5.9672
PSA	0
MR	71.918
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.26604
PM7_Total_Energy_ev	-2622.184
PM7_Electronic_Energy_ev	-15181.56217
PM7_Dipole_Debye	1.03598
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	260.65
PM7_COSMO_Volue_cubic_ang	296.64
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	3.57518116733755
OPENEYE_Name	1,2,4,5-tetrachloro-3-phenyl-benzene
SMILES	c1ccc(cc1)c2c(c(cc(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1Cl)c1ccccc1)Cl
InChI	1/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H
InChI_3D	1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;d3;;d4s5;s7;d6;s6;d8s9;s8d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;.8631,4.5155,0;-.872,3.5104,0;.872,3.5104,0;-1.7396,5.0079,0;1.7261,5.0206,0;-1.7373,3.0091,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,5.5155,0;
Duplicates	ChEBI34224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34224.sdf