CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34362 (10892)

Formula C₁₂H₇Cl₃O

MW 273.55

InChIKey OICMUGIRBDYVOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

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 4.78

logP 5.0194

PSA 20.23

MR 68.931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.05822

PM7_Total_Energy_ev -2664.16052

PM7_Electronic_Energy_ev -14889.42675

PM7_Dipole_Debye 1.1662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 262.5

PM7_COSMO_Volue_cubic_ang 278.46

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 3.26628457008245

OPENEYE_Name 2,6-dichloro-4-(4-chlorophenyl)phenol

SMILES c1cc(ccc1c2cc(c(c(c2)Cl)O)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)O

InChI 1/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H

InChI_3D 1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,12,9,14,15,16,13/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:23nCCCCCCCCCCCCOClClClHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;;s3d4;s5d9;d6s9;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;;0,-1,0;.0001,-3.0052,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;-.0043,-4.0051,0;0,3.0104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;.4276,-4.2571,0;

Duplicates ChEBI34362

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.sdf

Formula	C₁₂H₇Cl₃O
MW	273.55
InChIKey	OICMUGIRBDYVOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
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	4.78
logP	5.0194
PSA	20.23
MR	68.931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.05822
PM7_Total_Energy_ev	-2664.16052
PM7_Electronic_Energy_ev	-14889.42675
PM7_Dipole_Debye	1.1662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	262.5
PM7_COSMO_Volue_cubic_ang	278.46
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	3.26628457008245
OPENEYE_Name	2,6-dichloro-4-(4-chlorophenyl)phenol
SMILES	c1cc(ccc1c2cc(c(c(c2)Cl)O)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)O
InChI	1/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H
InChI_3D	1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,12,9,14,15,16,13/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:23nCCCCCCCCCCCCOClClClHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;;s3d4;s5d9;d6s9;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;;0,-1,0;.0001,-3.0052,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;-.0043,-4.0051,0;0,3.0104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;.4276,-4.2571,0;
Duplicates	ChEBI34362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34362.sdf