CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34417 (10936)

Formula C₁₂H₆Cl₄O

MW 307.99

InChIKey QNOGRXAVIRHWCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

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 1

XLogP3 0

XLogP 5.4

logP 5.6728

PSA 20.23

MR 73.941

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.91818

PM7_Total_Energy_ev -2917.87546

PM7_Electronic_Energy_ev -17110.89011

PM7_Dipole_Debye 3.16331

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 268.02

PM7_COSMO_Volue_cubic_ang 307.67

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.3357238261967628

OPENEYE_Name 3-chloro-4-(2,4,6-trichlorophenyl)phenol

SMILES c1cc(cc(c1c2c(cc(cc2Cl)Cl)Cl)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)c1c(Cl)cc(cc1Cl)Cl

InChI 1/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H

InChI_3D 1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H

AuxInfo 1/0/N:2,1,4,5,3,10,8,6,9,11,12,7,15,14,16,17,13/E:(3,4)(10,11)(15,16)/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:d1;;;;s1;s6;s2d3;s3d6;d4s5;s4d7;d5s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-3.4701,1.9898,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;0,2.0104,0;-3.4789,2.9898,0;-2.6025,1.4924,0;-1.735,3.0053,0;1.7328,-.0038,0;0,3.0104,0;-4.3486,3.4834,0;-2.5981,.4924,0;-.8719,3.5104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9016,1.7373,0;-2.6158,3.9975,0;2.1662,.2456,0;

Duplicates ChEBI34417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.sdf

Formula	C₁₂H₆Cl₄O
MW	307.99
InChIKey	QNOGRXAVIRHWCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
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	1
XLogP3	0
XLogP	5.4
logP	5.6728
PSA	20.23
MR	73.941
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.91818
PM7_Total_Energy_ev	-2917.87546
PM7_Electronic_Energy_ev	-17110.89011
PM7_Dipole_Debye	3.16331
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	268.02
PM7_COSMO_Volue_cubic_ang	307.67
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.3357238261967628
OPENEYE_Name	3-chloro-4-(2,4,6-trichlorophenyl)phenol
SMILES	c1cc(cc(c1c2c(cc(cc2Cl)Cl)Cl)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)c1c(Cl)cc(cc1Cl)Cl
InChI	1/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H
InChI_3D	1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H
AuxInfo	1/0/N:2,1,4,5,3,10,8,6,9,11,12,7,15,14,16,17,13/E:(3,4)(10,11)(15,16)/rA:23nCCCCCCCCCCCCOClClClClHHHHHH/rB:d1;;;;s1;s6;s2d3;s3d6;d4s5;s4d7;d5s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-3.4701,1.9898,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;0,2.0104,0;-3.4789,2.9898,0;-2.6025,1.4924,0;-1.735,3.0053,0;1.7328,-.0038,0;0,3.0104,0;-4.3486,3.4834,0;-2.5981,.4924,0;-.8719,3.5104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9016,1.7373,0;-2.6158,3.9975,0;2.1662,.2456,0;
Duplicates	ChEBI34417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34417.sdf