CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34218 (10771)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey XLDBTRJKXLKYTC-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 14.90091

PM7_Total_Energy_ev -2622.27246

PM7_Electronic_Energy_ev -14831.20608

PM7_Dipole_Debye 2.69416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 266.57

PM7_COSMO_Volue_cubic_ang 293.64

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -5.538

PM7_Electronigativity_ev 5.538

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 3.4429101930848676

OPENEYE_Name 1,2,3-trichloro-4-(4-chlorophenyl)benzene

SMILES c1cc(ccc1c2ccc(c(c2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1ccc(c(c1Cl)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,4,5,3,6,7,9,8,10,11,12,13,14,15,16/E:(1,2)(3,4)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;;d1;s2;d3;s1d2;s3s7;s4d5;s6;d8;d10s11;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-.8743,-2.509,0;0,3.0104,0;.0043,-4.0051,0;-1.7351,-1.0026,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;

Duplicates ChEBI34218

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	XLDBTRJKXLKYTC-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	14.90091
PM7_Total_Energy_ev	-2622.27246
PM7_Electronic_Energy_ev	-14831.20608
PM7_Dipole_Debye	2.69416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	266.57
PM7_COSMO_Volue_cubic_ang	293.64
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-5.538
PM7_Electronigativity_ev	5.538
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	3.4429101930848676
OPENEYE_Name	1,2,3-trichloro-4-(4-chlorophenyl)benzene
SMILES	c1cc(ccc1c2ccc(c(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccc(c(c1Cl)Cl)Cl
InChI	1/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H
InChI_3D	1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H
AuxInfo	1/0/N:1,2,4,5,3,6,7,9,8,10,11,12,13,14,15,16/E:(1,2)(3,4)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;;d1;s2;d3;s1d2;s3s7;s4d5;s6;d8;d10s11;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-.8743,-2.509,0;0,3.0104,0;.0043,-4.0051,0;-1.7351,-1.0026,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;
Duplicates	ChEBI34218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34218.sdf