CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34189 (10745)

Formula C₁₂H₆Cl₄O

MW 307.99

InChIKey FNSUIQQZIUKGPW-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 -25.30698

PM7_Total_Energy_ev -2917.50413

PM7_Electronic_Energy_ev -16851.52503

PM7_Dipole_Debye 1.90324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 273.33

PM7_COSMO_Volue_cubic_ang 302.55

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.4575

PM7_Electronigativity_ev 5.4575

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.5923659691231458

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

SMILES c1cc(cc(c1)O)c2cc(c(c(c2Cl)Cl)Cl)Cl

Canonical_SMILES Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,15,16,17,13/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:d1;s1;;;s2d4;d5s6;d3s4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;-.433,3.2604,0;

Duplicates ChEBI34189

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.sdf

Formula	C₁₂H₆Cl₄O
MW	307.99
InChIKey	FNSUIQQZIUKGPW-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	-25.30698
PM7_Total_Energy_ev	-2917.50413
PM7_Electronic_Energy_ev	-16851.52503
PM7_Dipole_Debye	1.90324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	273.33
PM7_COSMO_Volue_cubic_ang	302.55
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.4575
PM7_Electronigativity_ev	5.4575
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.5923659691231458
OPENEYE_Name	3-(2,3,4,5-tetrachlorophenyl)phenol
SMILES	c1cc(cc(c1)O)c2cc(c(c(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H
InChI_3D	1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,15,16,17,13/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:d1;s1;;;s2d4;d5s6;d3s4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;-.433,3.2604,0;
Duplicates	ChEBI34189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34189.sdf