CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34221 (10774)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey HLQDGCWIOSOMDP-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 18.85959

PM7_Total_Energy_ev -2622.09261

PM7_Electronic_Energy_ev -15010.80991

PM7_Dipole_Debye 3.26734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 263.94

PM7_COSMO_Volue_cubic_ang 292.38

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -5.604

PM7_Electronigativity_ev 5.604

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 3.5719763421292083

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

SMILES c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(c2ccccc2)c(c(c1Cl)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s8;d9;d10s11;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;.8653,3.5117,0;0,2.0104,0;0,3.0104,0;.8697,4.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;-.8743,4.5194,0;1.7372,5.0092,0;-1.7351,3.013,0;.0043,6.0155,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;

Duplicates ChEBI34221

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	HLQDGCWIOSOMDP-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	18.85959
PM7_Total_Energy_ev	-2622.09261
PM7_Electronic_Energy_ev	-15010.80991
PM7_Dipole_Debye	3.26734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	263.94
PM7_COSMO_Volue_cubic_ang	292.38
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-5.604
PM7_Electronigativity_ev	5.604
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	3.5719763421292083
OPENEYE_Name	1,2,3,4-tetrachloro-5-phenyl-benzene
SMILES	c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(c2ccccc2)c(c(c1Cl)Cl)Cl
InChI	1/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H
InChI_3D	1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s8;d9;d10s11;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;.8653,3.5117,0;0,2.0104,0;0,3.0104,0;.8697,4.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;-.8743,4.5194,0;1.7372,5.0092,0;-1.7351,3.013,0;.0043,6.0155,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;
Duplicates	ChEBI34221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34221.sdf