CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28263 (8117)

Formula C₆H₃Cl₃O₂

MW 213.45

InChIKey ZIIRLFNUZROIBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

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 2.04

logP 3.058

PSA 40.46

MR 45.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.58165

PM7_Total_Energy_ev -2168.44428

PM7_Electronic_Energy_ev -9673.57064

PM7_Dipole_Debye 3.59735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 190.2

PM7_COSMO_Volue_cubic_ang 194.38

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.41

PM7_Electronigativity_ev 5.41

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.575384803322746

OPENEYE_Name 2,3,5-trichlorobenzene-1,4-diol

SMILES c1c(c(c(c(c1Cl)O)Cl)Cl)O

Canonical_SMILES Clc1cc(O)c(c(c1O)Cl)Cl

InChI 1/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

InChI_3D 1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

AuxInfo 1/0/N:1,4,2,5,6,3,9,10,11,7,8/rA:14nCCCCCCOOClClClHHH/rB:d1;;s1d3;s2;s3d5;s2;s3;s4;s5;s6;s1;s7;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.7321,-.5038,0;1.7365,2.5001,0;

Duplicates ChEBI28263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.sdf

Formula	C₆H₃Cl₃O₂
MW	213.45
InChIKey	ZIIRLFNUZROIBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
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	2.04
logP	3.058
PSA	40.46
MR	45.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.58165
PM7_Total_Energy_ev	-2168.44428
PM7_Electronic_Energy_ev	-9673.57064
PM7_Dipole_Debye	3.59735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	190.2
PM7_COSMO_Volue_cubic_ang	194.38
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.41
PM7_Electronigativity_ev	5.41
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.575384803322746
OPENEYE_Name	2,3,5-trichlorobenzene-1,4-diol
SMILES	c1c(c(c(c(c1Cl)O)Cl)Cl)O
Canonical_SMILES	Clc1cc(O)c(c(c1O)Cl)Cl
InChI	1/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H
InChI_3D	1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H
AuxInfo	1/0/N:1,4,2,5,6,3,9,10,11,7,8/rA:14nCCCCCCOOClClClHHH/rB:d1;;s1d3;s2;s3d5;s2;s3;s4;s5;s6;s1;s7;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.7321,-.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI28263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28263.sdf