CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28520 (8262)

Formula C₆H₃Cl₃O

MW 197.45

InChIKey LHJGJYXLEPZJPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

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 0

XLogP3 0

XLogP 2.92

logP 3.3524

PSA 20.23

MR 43.495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.73359

PM7_Total_Energy_ev -1873.3059

PM7_Electronic_Energy_ev -7987.4032

PM7_Dipole_Debye 1.98916

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 184.06

PM7_COSMO_Volue_cubic_ang 186.13

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.433408104154476

OPENEYE_Name 2,4,5-trichlorophenol

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

Canonical_SMILES Clc1cc(Cl)c(cc1O)Cl

InChI 1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

InChI_3D 1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

AuxInfo 1/0/N:2,1,6,4,5,3,10,8,9,7/rA:13nCCCCCCOClClClHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;s7;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI28520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.sdf

Formula	C₆H₃Cl₃O
MW	197.45
InChIKey	LHJGJYXLEPZJPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
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	0
XLogP3	0
XLogP	2.92
logP	3.3524
PSA	20.23
MR	43.495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.73359
PM7_Total_Energy_ev	-1873.3059
PM7_Electronic_Energy_ev	-7987.4032
PM7_Dipole_Debye	1.98916
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	184.06
PM7_COSMO_Volue_cubic_ang	186.13
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.433408104154476
OPENEYE_Name	2,4,5-trichlorophenol
SMILES	c1c(c(cc(c1Cl)Cl)Cl)O
Canonical_SMILES	Clc1cc(Cl)c(cc1O)Cl
InChI	1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChI_3D	1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
AuxInfo	1/0/N:2,1,6,4,5,3,10,8,9,7/rA:13nCCCCCCOClClClHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;s7;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI28520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28520.sdf