CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1367 (320)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey UQMGJOKDKOLIDP-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 15.05807

PM7_Total_Energy_ev -2622.28536

PM7_Electronic_Energy_ev -14601.95026

PM7_Dipole_Debye 2.69035

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 271.36

PM7_COSMO_Volue_cubic_ang 291.82

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 3.5998628596594244

OPENEYE_Name 1,2-dichloro-4-(3,4-dichlorophenyl)benzene

SMILES c1cc(c(cc1c2ccc(c(c2)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s3;s4;s5d9;s6d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;2.6003,.4937,0;-.8675,.4975,0;3.4678,-.0038,0;.8675,1.5027,0;1.7328,-1.009,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4678,-1.009,0;0,2.0104,0;2.6003,-1.5167,0;-1.735,2.0001,0;4.3353,-1.5064,0;0,3.0104,0;2.6003,-2.5167,0;0,-.5,0;2.6003,.9937,0;-1.3001,.2469,0;3.9004,.2469,0;1.3012,1.7514,0;1.2991,-1.2577,0;

Duplicates ChEBI1367

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	UQMGJOKDKOLIDP-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	15.05807
PM7_Total_Energy_ev	-2622.28536
PM7_Electronic_Energy_ev	-14601.95026
PM7_Dipole_Debye	2.69035
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	271.36
PM7_COSMO_Volue_cubic_ang	291.82
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	3.5998628596594244
OPENEYE_Name	1,2-dichloro-4-(3,4-dichlorophenyl)benzene
SMILES	c1cc(c(cc1c2ccc(c(c2)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl
InChI	1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
InChI_3D	1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s3;s4;s5d9;s6d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;2.6003,.4937,0;-.8675,.4975,0;3.4678,-.0038,0;.8675,1.5027,0;1.7328,-1.009,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4678,-1.009,0;0,2.0104,0;2.6003,-1.5167,0;-1.735,2.0001,0;4.3353,-1.5064,0;0,3.0104,0;2.6003,-2.5167,0;0,-.5,0;2.6003,.9937,0;-1.3001,.2469,0;3.9004,.2469,0;1.3012,1.7514,0;1.2991,-1.2577,0;
Duplicates	ChEBI1367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1367.sdf