CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34223 (10776)

Formula C₁₂H₆Cl₄O₂

MW 323.99

InChIKey ZTJLKJPIKUPJIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.3784

PSA 40.46

MR 75.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.75017

PM7_Total_Energy_ev -3212.82117

PM7_Electronic_Energy_ev -19044.5356

PM7_Dipole_Debye 1.8218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 276.24

PM7_COSMO_Volue_cubic_ang 313.7

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 3.658737254901961

OPENEYE_Name 2,3,5,6-tetrachloro-4-(4-hydroxyphenyl)phenol

SMILES c1cc(ccc1c2c(c(c(c(c2Cl)Cl)O)Cl)Cl)O

Canonical_SMILES Oc1ccc(cc1)c1c(Cl)c(Cl)c(c(c1Cl)Cl)O

InChI 1/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H

InChI_3D 1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,10,11,12,8,15,16,17,18,13,14/E:(1,2)(3,4)(8,9)(10,11)(13,14)(15,16)/rA:24nCCCCCCCCCCCCOOClClClClHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;;d6;s6;d8s9;s8d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.0001,-3.0052,0;-.8653,-1.5013,0;.8698,-1.5039,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;-.0043,-4.0051,0;-1.7306,-1,0;1.7351,-1.0026,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.4276,-4.2571,0;

Duplicates ChEBI34223

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.sdf

Formula	C₁₂H₆Cl₄O₂
MW	323.99
InChIKey	ZTJLKJPIKUPJIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.3784
PSA	40.46
MR	75.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.75017
PM7_Total_Energy_ev	-3212.82117
PM7_Electronic_Energy_ev	-19044.5356
PM7_Dipole_Debye	1.8218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	276.24
PM7_COSMO_Volue_cubic_ang	313.7
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	3.658737254901961
OPENEYE_Name	2,3,5,6-tetrachloro-4-(4-hydroxyphenyl)phenol
SMILES	c1cc(ccc1c2c(c(c(c(c2Cl)Cl)O)Cl)Cl)O
Canonical_SMILES	Oc1ccc(cc1)c1c(Cl)c(Cl)c(c(c1Cl)Cl)O
InChI	1/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H
InChI_3D	1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,10,11,12,8,15,16,17,18,13,14/E:(1,2)(3,4)(8,9)(10,11)(13,14)(15,16)/rA:24nCCCCCCCCCCCCOOClClClClHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;;d6;s6;d8s9;s8d10;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.0001,-3.0052,0;-.8653,-1.5013,0;.8698,-1.5039,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;-.0043,-4.0051,0;-1.7306,-1,0;1.7351,-1.0026,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.4276,-4.2571,0;
Duplicates	ChEBI34223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34223.sdf