CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34248 (10800)

Formula C₁₂H₈Cl₂O

MW 239.1

InChIKey WJZSSXLAIVPJLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

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 0

XLogP3 0

XLogP 4.17

logP 4.366

PSA 20.23

MR 63.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.37238

PM7_Total_Energy_ev -2410.86381

PM7_Electronic_Energy_ev -13661.35482

PM7_Dipole_Debye 2.03127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 237.03

PM7_COSMO_Volue_cubic_ang 262.6

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.854536943552088

OPENEYE_Name 4-(2,6-dichlorophenyl)phenol

SMILES c1cc(c(c(c1)Cl)c2ccc(cc2)O)Cl

Canonical_SMILES Clc1cccc(c1c1ccc(cc1)O)Cl

InChI 1/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H

InChI_3D 1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H

AuxInfo 1/0/N:1,6,7,2,3,4,5,8,10,11,12,9,14,15,13/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6d9;d7s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;.8675,.4975,0;0,2.0104,0;4.3465,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;0,-.5,0;-1.3012,1.7514,0;4.348,3.9976,0;

Duplicates ChEBI34248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.sdf

Formula	C₁₂H₈Cl₂O
MW	239.1
InChIKey	WJZSSXLAIVPJLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
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	0
XLogP3	0
XLogP	4.17
logP	4.366
PSA	20.23
MR	63.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.37238
PM7_Total_Energy_ev	-2410.86381
PM7_Electronic_Energy_ev	-13661.35482
PM7_Dipole_Debye	2.03127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	237.03
PM7_COSMO_Volue_cubic_ang	262.6
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.854536943552088
OPENEYE_Name	4-(2,6-dichlorophenyl)phenol
SMILES	c1cc(c(c(c1)Cl)c2ccc(cc2)O)Cl
Canonical_SMILES	Clc1cccc(c1c1ccc(cc1)O)Cl
InChI	1/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H
InChI_3D	1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H
AuxInfo	1/0/N:1,6,7,2,3,4,5,8,10,11,12,9,14,15,13/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6d9;d7s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;.8675,.4975,0;0,2.0104,0;4.3465,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;0,-.5,0;-1.3012,1.7514,0;4.348,3.9976,0;
Duplicates	ChEBI34248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34248.sdf