CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34197 (10752)

Formula C₁₂H₄Cl₆

MW 360.88

InChIKey AJKLKINFZLWHQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 18

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 7.52

logP 7.274

PSA 0

MR 81.938

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.0379

PM7_Total_Energy_ev -3129.20536

PM7_Electronic_Energy_ev -18552.50528

PM7_Dipole_Debye 1.78178

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 298.53

PM7_COSMO_Volue_cubic_ang 339.72

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -5.675

PM7_Electronigativity_ev 5.675

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 3.644819488456315

OPENEYE_Name 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene

SMILES c1c(c(c(cc1Cl)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1)c1cc(Cl)cc(c1Cl)Cl)Cl

InChI 1/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

InChI_3D 1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;d1;d2s5;s1d3;s2d4;s3;s4;s5d9;s6d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:-.8675,.4975,0;-1.735,3.0053,0;.8675,.4975,0;-3.47,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;;-2.6025,3.5028,0;.8675,1.5027,0;-3.47,2.0001,0;0,2.0104,0;-2.6025,1.4924,0;0,-1,0;-2.6025,4.5028,0;1.735,2.0001,0;-4.3375,1.5027,0;0,3.0104,0;-2.6025,.4924,0;-1.3001,.2469,0;-1.3023,3.256,0;1.3001,.2469,0;-3.9026,3.256,0;

Duplicates ChEBI34197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.sdf

Formula	C₁₂H₄Cl₆
MW	360.88
InChIKey	AJKLKINFZLWHQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	18
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	7.52
logP	7.274
PSA	0
MR	81.938
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.0379
PM7_Total_Energy_ev	-3129.20536
PM7_Electronic_Energy_ev	-18552.50528
PM7_Dipole_Debye	1.78178
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	298.53
PM7_COSMO_Volue_cubic_ang	339.72
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-5.675
PM7_Electronigativity_ev	5.675
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	3.644819488456315
OPENEYE_Name	1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene
SMILES	c1c(c(c(cc1Cl)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)c1cc(Cl)cc(c1Cl)Cl)Cl
InChI	1/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H
InChI_3D	1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;d1;d2s5;s1d3;s2d4;s3;s4;s5d9;s6d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:-.8675,.4975,0;-1.735,3.0053,0;.8675,.4975,0;-3.47,3.0053,0;-.8675,1.5027,0;-1.735,2.0001,0;;-2.6025,3.5028,0;.8675,1.5027,0;-3.47,2.0001,0;0,2.0104,0;-2.6025,1.4924,0;0,-1,0;-2.6025,4.5028,0;1.735,2.0001,0;-4.3375,1.5027,0;0,3.0104,0;-2.6025,.4924,0;-1.3001,.2469,0;-1.3023,3.256,0;1.3001,.2469,0;-3.9026,3.256,0;
Duplicates	ChEBI34197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34197.sdf