CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34418 (10937)

Formula C₁₂H₅Cl₅O

MW 342.44

InChIKey WGNCTWHUJUDFCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

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 6.02

logP 6.3262

PSA 20.23

MR 78.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.64444

PM7_Total_Energy_ev -3170.96544

PM7_Electronic_Energy_ev -18533.58217

PM7_Dipole_Debye 3.08609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 292.07

PM7_COSMO_Volue_cubic_ang 324.34

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 3.6935728890680797

OPENEYE_Name 2,3,6-trichloro-4-(3,4-dichlorophenyl)phenol

SMILES c1cc(c(cc1c2cc(c(c(c2Cl)Cl)O)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)O

InChI 1/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

InChI_3D 1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

AuxInfo 1/0/N:1,2,3,4,5,6,8,10,9,11,12,7,14,16,15,17,18,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s1d3;d4s5;;s2;s4d7;s3d8;s6;s7d11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;-.8675,1.5027,0;2.5959,-1.5088,0;0,2.0104,0;2.6048,.4963,0;3.4768,-.0036,0;4.331,-1.5138,0;-1.735,2.0001,0;2.5916,-2.5088,0;0,3.0104,0;2.6047,1.4963,0;4.3442,.4938,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2991,-1.2525,0;4.7655,-1.2663,0;

Duplicates ChEBI34418

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.sdf

Formula	C₁₂H₅Cl₅O
MW	342.44
InChIKey	WGNCTWHUJUDFCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
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	6.02
logP	6.3262
PSA	20.23
MR	78.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.64444
PM7_Total_Energy_ev	-3170.96544
PM7_Electronic_Energy_ev	-18533.58217
PM7_Dipole_Debye	3.08609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	292.07
PM7_COSMO_Volue_cubic_ang	324.34
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	3.6935728890680797
OPENEYE_Name	2,3,6-trichloro-4-(3,4-dichlorophenyl)phenol
SMILES	c1cc(c(cc1c2cc(c(c(c2Cl)Cl)O)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)O
InChI	1/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H
InChI_3D	1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H
AuxInfo	1/0/N:1,2,3,4,5,6,8,10,9,11,12,7,14,16,15,17,18,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s1d3;d4s5;;s2;s4d7;s3d8;s6;s7d11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;-.8675,1.5027,0;2.5959,-1.5088,0;0,2.0104,0;2.6048,.4963,0;3.4768,-.0036,0;4.331,-1.5138,0;-1.735,2.0001,0;2.5916,-2.5088,0;0,3.0104,0;2.6047,1.4963,0;4.3442,.4938,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2991,-1.2525,0;4.7655,-1.2663,0;
Duplicates	ChEBI34418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34418.sdf