CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36703 (11945)

Formula C₆Cl₄O₂

MW 245.88

InChIKey UGNWTBMOAKPKBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.5166

PSA 34.14

MR 47.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.9314

PM7_Total_Energy_ev -2393.48463

PM7_Electronic_Energy_ev -10627.4556

PM7_Dipole_Debye 0.00156

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -2.917

PM7_COSMO_Area_square_ang 202.42

PM7_COSMO_Volue_cubic_ang 212.63

PM7_Electron_Affinity_ev 2.917

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -6.8635

PM7_Electronigativity_ev 6.8635

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 5.968279773216774

OPENEYE_Name 2,3,5,6-tetrachloro-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl

Canonical_SMILES ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl

InChI 1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

InChI_3D 1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,12,7,8/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/rA:12nCCCCCCOOClClClCl/rB:d1;;d3;s1s3;s2s4;d5;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;

Duplicates ChEBI36703

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.sdf

Formula	C₆Cl₄O₂
MW	245.88
InChIKey	UGNWTBMOAKPKBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.5166
PSA	34.14
MR	47.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.9314
PM7_Total_Energy_ev	-2393.48463
PM7_Electronic_Energy_ev	-10627.4556
PM7_Dipole_Debye	0.00156
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-2.917
PM7_COSMO_Area_square_ang	202.42
PM7_COSMO_Volue_cubic_ang	212.63
PM7_Electron_Affinity_ev	2.917
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-6.8635
PM7_Electronigativity_ev	6.8635
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	5.968279773216774
OPENEYE_Name	2,3,5,6-tetrachloro-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
Canonical_SMILES	ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl
InChI	1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
InChI_3D	1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,12,7,8/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/rA:12nCCCCCCOOClClClCl/rB:d1;;d3;s1s3;s2s4;d5;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;
Duplicates	ChEBI36703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36703.sdf