CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34220 (10773)

Formula C₁₂H₆Cl₄O

MW 307.99

InChIKey RESKVBRHSNTJNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.6728

PSA 20.23

MR 73.941

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.71294

PM7_Total_Energy_ev -2917.5252

PM7_Electronic_Energy_ev -16769.72057

PM7_Dipole_Debye 3.17512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 273.46

PM7_COSMO_Volue_cubic_ang 302.89

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.511322937805897

OPENEYE_Name 4-(2,3,4,5-tetrachlorophenyl)phenol

SMILES c1cc(ccc1c2cc(c(c(c2Cl)Cl)Cl)Cl)O

Canonical_SMILES Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H

InChI_3D 1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,15,16,17,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:;d1;s2;;s1d2;d5s6;s3d4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;.8743,-2.509,0;0,3.0104,0;-1.7372,-2.9988,0;1.7351,-1.0026,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;-.433,3.2604,0;

Duplicates ChEBI34220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.sdf

Formula	C₁₂H₆Cl₄O
MW	307.99
InChIKey	RESKVBRHSNTJNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.6728
PSA	20.23
MR	73.941
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.71294
PM7_Total_Energy_ev	-2917.5252
PM7_Electronic_Energy_ev	-16769.72057
PM7_Dipole_Debye	3.17512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	273.46
PM7_COSMO_Volue_cubic_ang	302.89
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.511322937805897
OPENEYE_Name	4-(2,3,4,5-tetrachlorophenyl)phenol
SMILES	c1cc(ccc1c2cc(c(c(c2Cl)Cl)Cl)Cl)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H
InChI_3D	1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,15,16,17,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:;d1;s2;;s1d2;d5s6;s3d4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;.8743,-2.509,0;0,3.0104,0;-1.7372,-2.9988,0;1.7351,-1.0026,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;-.433,3.2604,0;
Duplicates	ChEBI34220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34220.sdf