CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28755 (8390)

Formula C₆H₃Cl₃O

MW 197.45

InChIKey LINPIYWFGCPVIE-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 -41.50127

PM7_Total_Energy_ev -1873.29487

PM7_Electronic_Energy_ev -8018.10202

PM7_Dipole_Debye 1.15754

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 183.77

PM7_COSMO_Volue_cubic_ang 184.57

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 3.480100418410042

OPENEYE_Name 2,4,6-trichlorophenol

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

Canonical_SMILES Clc1cc(Cl)c(c(c1)Cl)O

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

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

AuxInfo 1/0/N:1,2,4,5,6,3,8,9,10,7/E:(1,2)(4,5)(8,9)/rA:13nCCCCCCOClClClHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI28755

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.sdf

Formula	C₆H₃Cl₃O
MW	197.45
InChIKey	LINPIYWFGCPVIE-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	-41.50127
PM7_Total_Energy_ev	-1873.29487
PM7_Electronic_Energy_ev	-8018.10202
PM7_Dipole_Debye	1.15754
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	183.77
PM7_COSMO_Volue_cubic_ang	184.57
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	3.480100418410042
OPENEYE_Name	2,4,6-trichlorophenol
SMILES	c1c(cc(c(c1Cl)O)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)Cl)O
InChI	1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChI_3D	1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
AuxInfo	1/0/N:1,2,4,5,6,3,8,9,10,7/E:(1,2)(4,5)(8,9)/rA:13nCCCCCCOClClClHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI28755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28755.sdf