CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35445 (11536)

Formula C₁₂H₆Cl₄

MW 291.99

InChIKey UTMWFJSRHLYRPY-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 11.91791

PM7_Total_Energy_ev -2622.41245

PM7_Electronic_Energy_ev -14631.2977

PM7_Dipole_Debye 0.00122

PM7_Point_Group D2

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 275.97

PM7_COSMO_Volue_cubic_ang 293.24

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -5.736

PM7_Electronigativity_ev 5.736

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 3.7193868415102873

OPENEYE_Name 1,3-dichloro-5-(3,5-dichlorophenyl)benzene

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(c2)Cl)Cl

Canonical_SMILES Clc1cc(cc(c1)Cl)c1cc(Cl)cc(c1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;;;;;d1s2;d3s4s7;s1d5;d2s5;s3d6;d4s6;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,1.5027,0;-2.6003,.4937,0;-1.7328,-1.009,0;.8675,1.5027,0;-3.4678,-1.009,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;-3.4678,-.0038,0;-2.6003,-1.5167,0;1.7328,-.0038,0;0,3.0104,0;-4.3331,.4975,0;-2.6003,-2.5167,0;0,-.5,0;-1.3012,1.7514,0;-2.6003,.9937,0;-1.2991,-1.2577,0;1.3012,1.7514,0;-3.9015,-1.2577,0;

Duplicates ChEBI35445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.sdf

Formula	C₁₂H₆Cl₄
MW	291.99
InChIKey	UTMWFJSRHLYRPY-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	11.91791
PM7_Total_Energy_ev	-2622.41245
PM7_Electronic_Energy_ev	-14631.2977
PM7_Dipole_Debye	0.00122
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	275.97
PM7_COSMO_Volue_cubic_ang	293.24
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-5.736
PM7_Electronigativity_ev	5.736
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	3.7193868415102873
OPENEYE_Name	1,3-dichloro-5-(3,5-dichlorophenyl)benzene
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(c2)Cl)Cl
Canonical_SMILES	Clc1cc(cc(c1)Cl)c1cc(Cl)cc(c1)Cl
InChI	1/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H
InChI_3D	1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)/rA:22nCCCCCCCCCCCCClClClClHHHHHH/rB:;;;;;d1s2;d3s4s7;s1d5;d2s5;s3d6;d4s6;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:;-.8675,1.5027,0;-2.6003,.4937,0;-1.7328,-1.009,0;.8675,1.5027,0;-3.4678,-1.009,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;-3.4678,-.0038,0;-2.6003,-1.5167,0;1.7328,-.0038,0;0,3.0104,0;-4.3331,.4975,0;-2.6003,-2.5167,0;0,-.5,0;-1.3012,1.7514,0;-2.6003,.9937,0;-1.2991,-1.2577,0;1.3012,1.7514,0;-3.9015,-1.2577,0;
Duplicates	ChEBI35445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35445.sdf