CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34244 (10796)

Formula C₁₂H₈Cl₂O

MW 239.1

InChIKey BTORSXCJJIWNIS-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 -16.65664

PM7_Total_Energy_ev -2410.85306

PM7_Electronic_Energy_ev -13442.71395

PM7_Dipole_Debye 1.34544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 242.33

PM7_COSMO_Volue_cubic_ang 260.52

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.936046511627907

OPENEYE_Name 4-(2,5-dichlorophenyl)phenol

SMILES c1cc(ccc1c2cc(ccc2Cl)Cl)O

Canonical_SMILES Oc1ccc(cc1)c1cc(Cl)ccc1Cl

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

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

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,11,10,9,12,14,15,13/E:(1,2)(4,5)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d7;s6d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.0051,0;-.8631,-2.5051,0;.872,-1.5,0;;0,-1,0;0,2.0104,0;.8721,-2.5001,0;-.872,-1.5,0;0,3.0104,0;1.7396,-2.9975,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0111,-3.5051,0;-1.2946,-2.7577,0;1.3046,-1.2494,0;-.433,3.2604,0;

Duplicates ChEBI34244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.sdf

Formula	C₁₂H₈Cl₂O
MW	239.1
InChIKey	BTORSXCJJIWNIS-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	-16.65664
PM7_Total_Energy_ev	-2410.85306
PM7_Electronic_Energy_ev	-13442.71395
PM7_Dipole_Debye	1.34544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	242.33
PM7_COSMO_Volue_cubic_ang	260.52
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.936046511627907
OPENEYE_Name	4-(2,5-dichlorophenyl)phenol
SMILES	c1cc(ccc1c2cc(ccc2Cl)Cl)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(Cl)ccc1Cl
InChI	1/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H
InChI_3D	1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,11,10,9,12,14,15,13/E:(1,2)(4,5)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d7;s6d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.0051,0;-.8631,-2.5051,0;.872,-1.5,0;;0,-1,0;0,2.0104,0;.8721,-2.5001,0;-.872,-1.5,0;0,3.0104,0;1.7396,-2.9975,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0111,-3.5051,0;-1.2946,-2.7577,0;1.3046,-1.2494,0;-.433,3.2604,0;
Duplicates	ChEBI34244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34244.sdf