CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34279 (10827)

Formula C₁₂H₈Cl₂O

MW 239.1

InChIKey AFXPPGXJWHJULD-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 -11.57033

PM7_Total_Energy_ev -2410.63617

PM7_Electronic_Energy_ev -13608.80532

PM7_Dipole_Debye 1.1084

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 242.94

PM7_COSMO_Volue_cubic_ang 258.76

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 3.0889615450890293

OPENEYE_Name 2,4-dichloro-6-phenyl-phenol

SMILES c1ccc(cc1)c2cc(cc(c2O)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1)c1ccccc1)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,12,10,14,15,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s9;s6d7;s7d10;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;.8653,3.5117,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;-.8698,3.5143,0;.8697,4.5117,0;-.8743,4.5194,0;-1.7351,3.013,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-2.1685,3.2623,0;

Duplicates ChEBI34279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.sdf

Formula	C₁₂H₈Cl₂O
MW	239.1
InChIKey	AFXPPGXJWHJULD-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	-11.57033
PM7_Total_Energy_ev	-2410.63617
PM7_Electronic_Energy_ev	-13608.80532
PM7_Dipole_Debye	1.1084
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	242.94
PM7_COSMO_Volue_cubic_ang	258.76
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	3.0889615450890293
OPENEYE_Name	2,4-dichloro-6-phenyl-phenol
SMILES	c1ccc(cc1)c2cc(cc(c2O)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)c1ccccc1)O
InChI	1/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H
InChI_3D	1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,12,10,14,15,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s9;s6d7;s7d10;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;.8653,3.5117,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;-.8698,3.5143,0;.8697,4.5117,0;-.8743,4.5194,0;-1.7351,3.013,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-2.1685,3.2623,0;
Duplicates	ChEBI34279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34279.sdf