CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34235 (10788)

Formula C₁₂H₇Cl₃O

MW 273.55

InChIKey LTQJFLVGNGVJCX-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 -24.88387

PM7_Total_Energy_ev -2664.33056

PM7_Electronic_Energy_ev -15188.00197

PM7_Dipole_Debye 1.37744

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 256.23

PM7_COSMO_Volue_cubic_ang 285.15

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.219976582725347

OPENEYE_Name 4-(2,4,6-trichlorophenyl)phenol

SMILES c1cc(ccc1c2c(cc(cc2Cl)Cl)Cl)O

Canonical_SMILES Oc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,9,11,12,8,14,15,16,13/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:23nCCCCCCCCCCCCOClClClHHHHHHH/rB:;d1;s2;;;s1d2;s7;s3d4;d5s6;s5d8;d6s8;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;.8721,-2.5001,0;-.8631,-2.5051,0;;0,-1,0;0,2.0104,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;0,3.0104,0;.0133,-4.0051,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;-.433,3.2604,0;

Duplicates ChEBI34235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.sdf

Formula	C₁₂H₇Cl₃O
MW	273.55
InChIKey	LTQJFLVGNGVJCX-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	-24.88387
PM7_Total_Energy_ev	-2664.33056
PM7_Electronic_Energy_ev	-15188.00197
PM7_Dipole_Debye	1.37744
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	256.23
PM7_COSMO_Volue_cubic_ang	285.15
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.219976582725347
OPENEYE_Name	4-(2,4,6-trichlorophenyl)phenol
SMILES	c1cc(ccc1c2c(cc(cc2Cl)Cl)Cl)O
Canonical_SMILES	Oc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl
InChI	1/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H
InChI_3D	1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,9,11,12,8,14,15,16,13/E:(1,2)(3,4)(5,6)(10,11)(14,15)/rA:23nCCCCCCCCCCCCOClClClHHHHHHH/rB:;d1;s2;;;s1d2;s7;s3d4;d5s6;s5d8;d6s8;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;.8721,-2.5001,0;-.8631,-2.5051,0;;0,-1,0;0,2.0104,0;.0089,-3.0051,0;.872,-1.5,0;-.872,-1.5,0;0,3.0104,0;.0133,-4.0051,0;1.7373,-.9987,0;-1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3058,-2.7488,0;-1.2946,-2.7577,0;-.433,3.2604,0;
Duplicates	ChEBI34235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34235.sdf