CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34233 (10787)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey RZFZBHKDGHISSH-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 10.56041

PM7_Total_Energy_ev -2622.43903

PM7_Electronic_Energy_ev -14951.23159

PM7_Dipole_Debye 1.39074

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 265.78

PM7_COSMO_Volue_cubic_ang 296.65

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 3.468561571185479

OPENEYE_Name 1,3,5-trichloro-2-(4-chlorophenyl)benzene

SMILES c1cc(ccc1c2c(cc(cc2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(1,2)(3,4)(5,6)(10,11)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;s2;;;s1d2;s7;s3d4;d5s6;s5d8;d6s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8721,-2.5001,0;-.8631,-2.5051,0;;0,-1,0;0,2.0104,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;0,3.0104,0;.0133,-4.0051,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;

Duplicates ChEBI34233

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	RZFZBHKDGHISSH-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	10.56041
PM7_Total_Energy_ev	-2622.43903
PM7_Electronic_Energy_ev	-14951.23159
PM7_Dipole_Debye	1.39074
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	265.78
PM7_COSMO_Volue_cubic_ang	296.65
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	3.468561571185479
OPENEYE_Name	1,3,5-trichloro-2-(4-chlorophenyl)benzene
SMILES	c1cc(ccc1c2c(cc(cc2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl
InChI	1/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H
InChI_3D	1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(1,2)(3,4)(5,6)(10,11)(15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;d1;s2;;;s1d2;s7;s3d4;d5s6;s5d8;d6s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8721,-2.5001,0;-.8631,-2.5051,0;;0,-1,0;0,2.0104,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;0,3.0104,0;.0133,-4.0051,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;
Duplicates	ChEBI34233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34233.sdf