CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34216 (10769)

Formula C₁₂H₅Cl₅

MW 326.44

InChIKey BQENMISTWGTJIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

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 6.9

logP 6.6206

PSA 0

MR 76.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.07936

PM7_Total_Energy_ev -2875.614

PM7_Electronic_Energy_ev -16607.72662

PM7_Dipole_Debye 2.70952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 283.26

PM7_COSMO_Volue_cubic_ang 314.7

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -5.7185

PM7_Electronigativity_ev 5.7185

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 3.7462758907091307

OPENEYE_Name 1,2,3,4-tetrachloro-5-(3-chlorophenyl)benzene

SMILES c1cc(cc(c1)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

InChI_3D 1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;s1;;;s2d4;d5s6;d3s4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;

Duplicates ChEBI34216

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.sdf

Formula	C₁₂H₅Cl₅
MW	326.44
InChIKey	BQENMISTWGTJIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
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	6.9
logP	6.6206
PSA	0
MR	76.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.07936
PM7_Total_Energy_ev	-2875.614
PM7_Electronic_Energy_ev	-16607.72662
PM7_Dipole_Debye	2.70952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	283.26
PM7_COSMO_Volue_cubic_ang	314.7
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-5.7185
PM7_Electronigativity_ev	5.7185
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	3.7462758907091307
OPENEYE_Name	1,2,3,4-tetrachloro-5-(3-chlorophenyl)benzene
SMILES	c1cc(cc(c1)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H
InChI_3D	1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,17/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;s1;;;s2d4;d5s6;d3s4;s5;s7;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;
Duplicates	ChEBI34216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34216.sdf