CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34204 (10758)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey QORAVNMWUNPXAO-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 9.53106

PM7_Total_Energy_ev -2622.47976

PM7_Electronic_Energy_ev -14971.94819

PM7_Dipole_Debye 2.28336

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 264.65

PM7_COSMO_Volue_cubic_ang 295.35

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 3.2616630196936542

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

SMILES c1cc(cc(c1c2ccc(cc2Cl)Cl)Cl)Cl

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

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

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

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s1;s2s7;s3d5;s4d6;s5d7;s6d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;-1.735,3.0053,0;;-2.6025,3.5028,0;.8675,1.5027,0;-3.47,2.0001,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.47,3.0053,0;0,2.0104,0;-2.6025,1.4924,0;1.7328,-.0038,0;-4.3353,3.5066,0;0,3.0104,0;-2.6025,.4924,0;-1.3001,.2469,0;-1.3023,3.256,0;0,-.5,0;-2.6025,4.0028,0;1.3012,1.7514,0;-3.9037,1.7514,0;

Duplicates ChEBI34204

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	QORAVNMWUNPXAO-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	9.53106
PM7_Total_Energy_ev	-2622.47976
PM7_Electronic_Energy_ev	-14971.94819
PM7_Dipole_Debye	2.28336
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	264.65
PM7_COSMO_Volue_cubic_ang	295.35
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	3.2616630196936542
OPENEYE_Name	2,4-dichloro-1-(2,4-dichlorophenyl)benzene
SMILES	c1cc(cc(c1c2ccc(cc2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl
InChI	1/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H
InChI_3D	1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;d2;;;s1;s2s7;s3d5;s4d6;s5d7;s6d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;-1.735,3.0053,0;;-2.6025,3.5028,0;.8675,1.5027,0;-3.47,2.0001,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.47,3.0053,0;0,2.0104,0;-2.6025,1.4924,0;1.7328,-.0038,0;-4.3353,3.5066,0;0,3.0104,0;-2.6025,.4924,0;-1.3001,.2469,0;-1.3023,3.256,0;0,-.5,0;-2.6025,4.0028,0;1.3012,1.7514,0;-3.9037,1.7514,0;
Duplicates	ChEBI34204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34204.sdf