CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34203 (10757)

Formula C₁₂H₄Cl₆

MW 360.88

InChIKey ICOAEPDGFWLUTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.52

logP 7.274

PSA 0

MR 81.938

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.36759

PM7_Total_Energy_ev -3129.43079

PM7_Electronic_Energy_ev -18888.64958

PM7_Dipole_Debye 0.00064

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 288.72

PM7_COSMO_Volue_cubic_ang 341.56

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -5.7655

PM7_Electronigativity_ev 5.7655

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 3.6420499890434974

OPENEYE_Name 1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene

SMILES c1c(cc(c(c1Cl)c2c(cc(cc2Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1c1c(Cl)cc(cc1Cl)Cl)Cl

InChI 1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

InChI_3D 1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;;s5;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;-.8675,1.5027,0;2.6025,3.5028,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;0,2.0104,0;1.735,3.0053,0;2.6025,1.4924,0;-1.7328,-.0038,0;4.3353,3.5066,0;1.7328,-.0038,0;0,3.0104,0;.8697,3.5066,0;2.6025,.4924,0;0,-.5,0;-1.3012,1.7514,0;2.6025,4.0028,0;3.9037,1.7514,0;

Duplicates ChEBI34203

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.sdf

Formula	C₁₂H₄Cl₆
MW	360.88
InChIKey	ICOAEPDGFWLUTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.52
logP	7.274
PSA	0
MR	81.938
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.36759
PM7_Total_Energy_ev	-3129.43079
PM7_Electronic_Energy_ev	-18888.64958
PM7_Dipole_Debye	0.00064
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	288.72
PM7_COSMO_Volue_cubic_ang	341.56
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-5.7655
PM7_Electronigativity_ev	5.7655
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	3.6420499890434974
OPENEYE_Name	1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene
SMILES	c1c(cc(c(c1Cl)c2c(cc(cc2Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1c1c(Cl)cc(cc1Cl)Cl)Cl
InChI	1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H
InChI_3D	1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;;s5;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;-.8675,1.5027,0;2.6025,3.5028,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;0,2.0104,0;1.735,3.0053,0;2.6025,1.4924,0;-1.7328,-.0038,0;4.3353,3.5066,0;1.7328,-.0038,0;0,3.0104,0;.8697,3.5066,0;2.6025,.4924,0;0,-.5,0;-1.3012,1.7514,0;2.6025,4.0028,0;3.9037,1.7514,0;
Duplicates	ChEBI34203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34203.sdf