CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34623_s0 (11119)

Formula C₁₀H₆Cl₈

MW 409.78

InChIKey BIWJNBZANLAXMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

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 5.93

logP 5.6828

PSA 0

MR 81.85

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.19745

PM7_Total_Energy_ev -3443.07605

PM7_Electronic_Energy_ev -22931.27468

PM7_Dipole_Debye 2.64598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.332

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 281.21

PM7_COSMO_Volue_cubic_ang 361.54

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 10.332

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -5.72

PM7_Electronigativity_ev 5.72

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 3.5470945359930615

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},6~{R},7~{S})-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene

SMILES C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)CC(C3Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Cl[C@@H]1C[C@@H]2[C@@H]([C@@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl

InChI 1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

InChI_3D 1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4+,5-,8+,9-/m1/s1

AuxInfo 1/0/N:3,4,6,5,7,1,2,8,9,10,13,14,11,12,15,16,17,18/E:(17,18)/rA:24cCCCCCCCCCCClClClClClClClClHHHHHH/rB:d1;;s3;s4;s3;s5s6;s1s4;s2s5;s8s9;s1;s2;s6;s7;s8;s9;s10;s10;s3;s3;s4;s5;s6;s7;/rC:-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-1.5469,-.4983,0;-1.5474,.5076,0;;-.5899,.8205,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-4.1547,-.9932,0;-4.1511,1.0078,0;.7465,.6654,0;-.9961,1.7343,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.1667,-1.067,0;-.8046,-1.2698,0;-1.495,-.9956,0;-1.9803,.2574,0;.3699,-.3365,0;-.1562,1.0693,0;

Duplicates ChEBI34623_s0;ChEBI39068;ChEBI39069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.sdf

Formula	C₁₀H₆Cl₈
MW	409.78
InChIKey	BIWJNBZANLAXMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
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	5.93
logP	5.6828
PSA	0
MR	81.85
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.19745
PM7_Total_Energy_ev	-3443.07605
PM7_Electronic_Energy_ev	-22931.27468
PM7_Dipole_Debye	2.64598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.332
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	281.21
PM7_COSMO_Volue_cubic_ang	361.54
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	10.332
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-5.72
PM7_Electronigativity_ev	5.72
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	3.5470945359930615
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},6~{R},7~{S})-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
SMILES	C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)CC(C3Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Cl[C@@H]1C[C@@H]2[C@@H]([C@@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
InChI	1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2
InChI_3D	1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4+,5-,8+,9-/m1/s1
AuxInfo	1/0/N:3,4,6,5,7,1,2,8,9,10,13,14,11,12,15,16,17,18/E:(17,18)/rA:24cCCCCCCCCCCClClClClClClClClHHHHHH/rB:d1;;s3;s4;s3;s5s6;s1s4;s2s5;s8s9;s1;s2;s6;s7;s8;s9;s10;s10;s3;s3;s4;s5;s6;s7;/rC:-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-1.5469,-.4983,0;-1.5474,.5076,0;;-.5899,.8205,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-4.1547,-.9932,0;-4.1511,1.0078,0;.7465,.6654,0;-.9961,1.7343,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.1667,-1.067,0;-.8046,-1.2698,0;-1.495,-.9956,0;-1.9803,.2574,0;.3699,-.3365,0;-.1562,1.0693,0;
Duplicates	ChEBI34623_s0;ChEBI39068;ChEBI39069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34623_s0.sdf