CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00431 (436)

Formula C₆H₆Cl₆

MW 290.83

InChIKey JLYXXMFPNIAWKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

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 0

XLogP3 0

XLogP 3.71

logP 3.6444

PSA 0

MR 57.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.0495

PM7_Total_Energy_ev -2420.47776

PM7_Electronic_Energy_ev -12750.1273

PM7_Dipole_Debye 3.36296

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.319

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 223.13

PM7_COSMO_Volue_cubic_ang 262.72

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 11.319

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -6.272

PM7_Electronigativity_ev 6.272

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 3.8971650485436893

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

SMILES C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl

InChI 1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

InChI_3D 1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

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:18nCCCCCCClClClClClClHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;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;.642,-.7667,0;-1.2077,-.4429,0;1.8525,.6702,0;-1.852,1.3271,0;1.2132,2.441,0;-.6443,2.7752,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates DB00431

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.sdf

Formula	C₆H₆Cl₆
MW	290.83
InChIKey	JLYXXMFPNIAWKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
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	0
XLogP3	0
XLogP	3.71
logP	3.6444
PSA	0
MR	57.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.0495
PM7_Total_Energy_ev	-2420.47776
PM7_Electronic_Energy_ev	-12750.1273
PM7_Dipole_Debye	3.36296
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.319
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	223.13
PM7_COSMO_Volue_cubic_ang	262.72
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	11.319
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-6.272
PM7_Electronigativity_ev	6.272
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	3.8971650485436893
OPENEYE_Name	1,2,3,4,5,6-hexachlorocyclohexane
SMILES	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@@H]([C@H]1Cl)Cl)Cl
InChI	1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChI_3D	1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+
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:18nCCCCCCClClClClClClHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;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;.642,-.7667,0;-1.2077,-.4429,0;1.8525,.6702,0;-1.852,1.3271,0;1.2132,2.441,0;-.6443,2.7752,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	DB00431
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00431.sdf