CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5692 (2438)

Formula C₆Cl₆

MW 284.78

InChIKey CKAPSXZOOQJIBF-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 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 5.66

logP 5.607

PSA 0

MR 56.502

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.3481

PM7_Total_Energy_ev -2337.87305

PM7_Electronic_Energy_ev -10695.89873

PM7_Dipole_Debye 0.0007

PM7_Point_Group D6h

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 220.81

PM7_COSMO_Volue_cubic_ang 239.43

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -6.043

PM7_Electronigativity_ev 6.043

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 4.255167676532277

OPENEYE_Name 1,2,3,4,5,6-hexachlorobenzene

SMILES c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChI_3D 1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:12nCCCCCCClClClClClCl/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;

Duplicates ChEBI5692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.sdf

Formula	C₆Cl₆
MW	284.78
InChIKey	CKAPSXZOOQJIBF-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	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	5.66
logP	5.607
PSA	0
MR	56.502
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.3481
PM7_Total_Energy_ev	-2337.87305
PM7_Electronic_Energy_ev	-10695.89873
PM7_Dipole_Debye	0.0007
PM7_Point_Group	D6h
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	220.81
PM7_COSMO_Volue_cubic_ang	239.43
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-6.043
PM7_Electronigativity_ev	6.043
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	4.255167676532277
OPENEYE_Name	1,2,3,4,5,6-hexachlorobenzene
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI_3D	1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:12nCCCCCCClClClClClCl/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;
Duplicates	ChEBI5692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5692.sdf