CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34206 (10760)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey HCWZEPKLWVAEOV-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 9.68847

PM7_Total_Energy_ev -2622.46687

PM7_Electronic_Energy_ev -15069.97464

PM7_Dipole_Debye 0.02831

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 265.03

PM7_COSMO_Volue_cubic_ang 295.62

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 3.214150466045273

OPENEYE_Name 1,4-dichloro-2-(2,5-dichlorophenyl)benzene

SMILES c1cc(c(cc1Cl)c2cc(ccc2Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-1,0;2.6025,4.5028,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;

Duplicates ChEBI34206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	HCWZEPKLWVAEOV-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	9.68847
PM7_Total_Energy_ev	-2622.46687
PM7_Electronic_Energy_ev	-15069.97464
PM7_Dipole_Debye	0.02831
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	265.03
PM7_COSMO_Volue_cubic_ang	295.62
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	3.214150466045273
OPENEYE_Name	1,4-dichloro-2-(2,5-dichlorophenyl)benzene
SMILES	c1cc(c(cc1Cl)c2cc(ccc2Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl
InChI	1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
InChI_3D	1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-1,0;2.6025,4.5028,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;
Duplicates	ChEBI34206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34206.sdf