CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34666 (11153)

Formula C₁₂Cl₁₀

MW 498.66

InChIKey ONXPZLFXDMAPRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 22

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 9.98

logP 9.8876

PSA 0

MR 101.978

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.60038

PM7_Total_Energy_ev -4142.45328

PM7_Electronic_Energy_ev -26993.89797

PM7_Dipole_Debye 0.00259

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -10.278

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 344.92

PM7_COSMO_Volue_cubic_ang 425.71

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 10.278

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -6.0335

PM7_Electronigativity_ev 6.0335

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 4.288269790316881

OPENEYE_Name 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene

SMILES c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1c(c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

InChI_3D 1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)/rA:22nCCCCCCCCCCCCClClClClClClClClClCl/rB:s1;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,-1,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,2.0104,0;0,-3.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7328,-.9962,0;-1.7328,-.9962,0;-1.735,2.0001,0;1.735,2.0001,0;1.735,-3.0001,0;-1.735,-3.0001,0;0,3.0104,0;0,-4.0104,0;

Duplicates ChEBI34666

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.sdf

Formula	C₁₂Cl₁₀
MW	498.66
InChIKey	ONXPZLFXDMAPRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	22
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	9.98
logP	9.8876
PSA	0
MR	101.978
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.60038
PM7_Total_Energy_ev	-4142.45328
PM7_Electronic_Energy_ev	-26993.89797
PM7_Dipole_Debye	0.00259
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-10.278
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	344.92
PM7_COSMO_Volue_cubic_ang	425.71
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	10.278
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-6.0335
PM7_Electronigativity_ev	6.0335
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	4.288269790316881
OPENEYE_Name	1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1c(c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
InChI_3D	1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)/rA:22nCCCCCCCCCCCCClClClClClClClClClCl/rB:s1;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,-1,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,2.0104,0;0,-3.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7328,-.9962,0;-1.7328,-.9962,0;-1.735,2.0001,0;1.735,2.0001,0;1.735,-3.0001,0;-1.735,-3.0001,0;0,3.0104,0;0,-4.0104,0;
Duplicates	ChEBI34666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34666.sdf