CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28457 (8221)

Formula C₆H₄Cl₂O

MW 163

InChIKey HOLHYSJJBXSLMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

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 2.31

logP 2.699

PSA 20.23

MR 38.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47521

PM7_Total_Energy_ev -1619.84686

PM7_Electronic_Energy_ev -6773.93298

PM7_Dipole_Debye 2.39021

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 164.49

PM7_COSMO_Volue_cubic_ang 162.1

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 3.1268550467500282

OPENEYE_Name 2,6-dichlorophenol

SMILES c1cc(c(c(c1)Cl)O)Cl

Canonical_SMILES Clc1cccc(c1O)Cl

InChI 1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

InChI_3D 1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

AuxInfo 1/0/N:1,2,3,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:13nCCCCCCOClClHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI28457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.sdf

Formula	C₆H₄Cl₂O
MW	163
InChIKey	HOLHYSJJBXSLMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
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	2.31
logP	2.699
PSA	20.23
MR	38.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47521
PM7_Total_Energy_ev	-1619.84686
PM7_Electronic_Energy_ev	-6773.93298
PM7_Dipole_Debye	2.39021
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	164.49
PM7_COSMO_Volue_cubic_ang	162.1
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	3.1268550467500282
OPENEYE_Name	2,6-dichlorophenol
SMILES	c1cc(c(c(c1)Cl)O)Cl
Canonical_SMILES	Clc1cccc(c1O)Cl
InChI	1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChI_3D	1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
AuxInfo	1/0/N:1,2,3,5,6,4,8,9,7/E:(2,3)(4,5)(7,8)/rA:13nCCCCCCOClClHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI28457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28457.sdf