CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34202 (10756)

Formula C₁₂H₄Cl₆

MW 360.88

InChIKey MVWHGTYKUMDIHL-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 -1.54259

PM7_Total_Energy_ev -3129.23474

PM7_Electronic_Energy_ev -18421.85312

PM7_Dipole_Debye 0.05659

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 298.83

PM7_COSMO_Volue_cubic_ang 339.14

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -5.692

PM7_Electronigativity_ev 5.692

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 3.683363346975898

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

SMILES c1c(c(cc(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,15,16,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;d1;d2s5;s1;s2;d3s5;d4s6;s3d7;s4d8;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,-1.4975,0;.8675,1.5027,0;-.8675,-2.5027,0;;0,-1,0;-.8675,1.5027,0;.8675,-2.5027,0;.8675,.4975,0;-.8675,-1.4975,0;0,2.0104,0;0,-3.0104,0;-1.735,2.0001,0;1.735,-3.0001,0;1.7328,-.0038,0;-1.7328,-.9962,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3012,1.7514,0;-1.3012,-2.7514,0;

Duplicates ChEBI34202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.sdf

Formula	C₁₂H₄Cl₆
MW	360.88
InChIKey	MVWHGTYKUMDIHL-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	-1.54259
PM7_Total_Energy_ev	-3129.23474
PM7_Electronic_Energy_ev	-18421.85312
PM7_Dipole_Debye	0.05659
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	298.83
PM7_COSMO_Volue_cubic_ang	339.14
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-5.692
PM7_Electronigativity_ev	5.692
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	3.683363346975898
OPENEYE_Name	1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
SMILES	c1c(c(cc(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl
InChI	1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
InChI_3D	1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,15,16,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:22nCCCCCCCCCCCCClClClClClClHHHH/rB:;;;d1;d2s5;s1;s2;d3s5;d4s6;s3d7;s4d8;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,-1.4975,0;.8675,1.5027,0;-.8675,-2.5027,0;;0,-1,0;-.8675,1.5027,0;.8675,-2.5027,0;.8675,.4975,0;-.8675,-1.4975,0;0,2.0104,0;0,-3.0104,0;-1.735,2.0001,0;1.735,-3.0001,0;1.7328,-.0038,0;-1.7328,-.9962,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3012,1.7514,0;-1.3012,-2.7514,0;
Duplicates	ChEBI34202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34202.sdf