CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34205 (10759)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey XBTHILIDLBPRPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

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 6.29

logP 5.9672

PSA 0

MR 71.918

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.98689

PM7_Total_Energy_ev -2622.36808

PM7_Electronic_Energy_ev -15103.6729

PM7_Dipole_Debye 3.4027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 262.73

PM7_COSMO_Volue_cubic_ang 294.49

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -5.4665

PM7_Electronigativity_ev 5.4665

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 3.373898865304279

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

SMILES c1ccc(c(c1)c2cc(c(cc2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(cc1c1ccccc1Cl)Cl

InChI 1/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H

InChI_3D 1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,15,14,16/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;s5;d6s8;s6d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.735,3.0002,0;3.4701,1.9951,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6071,3.5002,0;2.5981,1.4951,0;3.479,3.0002,0;0,3.0104,0;2.6071,4.5002,0;2.5937,.4951,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,3.2508,0;3.9016,1.7425,0;

Duplicates ChEBI34205

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	XBTHILIDLBPRPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
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	6.29
logP	5.9672
PSA	0
MR	71.918
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.98689
PM7_Total_Energy_ev	-2622.36808
PM7_Electronic_Energy_ev	-15103.6729
PM7_Dipole_Debye	3.4027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	262.73
PM7_COSMO_Volue_cubic_ang	294.49
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-5.4665
PM7_Electronigativity_ev	5.4665
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	3.373898865304279
OPENEYE_Name	1,2,4-trichloro-5-(2-chlorophenyl)benzene
SMILES	c1ccc(c(c1)c2cc(c(cc2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1c1ccccc1Cl)Cl
InChI	1/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H
InChI_3D	1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,15,14,16/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;s5;d6s8;s6d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.735,3.0002,0;3.4701,1.9951,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6071,3.5002,0;2.5981,1.4951,0;3.479,3.0002,0;0,3.0104,0;2.6071,4.5002,0;2.5937,.4951,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3024,3.2508,0;3.9016,1.7425,0;
Duplicates	ChEBI34205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34205.sdf