CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34091_s0 (10663)

Formula C₁₀H₆Cl₆O

MW 354.87

InChIKey YQWCIPIEEBVRNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.995

PSA 20.23

MR 72.9458

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.64313

PM7_Total_Energy_ev -3204.75663

PM7_Electronic_Energy_ev -20494.94074

PM7_Dipole_Debye 3.89799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.38

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 254.41

PM7_COSMO_Volue_cubic_ang 320.01

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 10.38

PM7_Energy_Gap_ev 9.348

PM7_Global_Hardness_ev 4.674

PM7_Global_Softness_ev 0.2139495079161318

PM7_Chemical_Potential_ev -5.706

PM7_Electronigativity_ev 5.706

PM7_Back_Donation_Energy_ev -1.1685

PM7_Electrophilicity_ev 3.482930680359435

OPENEYE_Name (1~{R},2~{S},3~{S},6~{S},7~{S})-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0^{2,6}]deca-4,8-dien-3-ol

SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O

Canonical_SMILES O[C@H]1C=C[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl

InChI 1/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H

InChI_3D 1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4-,5-,8-,9+/m0/s1

AuxInfo 1/0/N:1,2,5,6,7,3,4,8,9,10,12,13,14,15,16,17,11/E:(15,16)/rA:23cCCCCCCCCCCOClClClClClClHHHHHH/rB:d1;;d3;s1;s2;s5s6;s3s5;s4s7;s8s9;s6;s3;s4;s8;s9;s10;s10;s1;s2;s5;s6;s7;s11;/rC:-.5982,-.8144,0;;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-.5899,.8205,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-.9961,1.7343,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.4467,-1.2909,0;.5,-.0025,0;-1.495,-.9956,0;-.1562,1.0693,0;-1.9803,.2574,0;-.702,2.1386,0;

Duplicates ChEBI34091_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.sdf

Formula	C₁₀H₆Cl₆O
MW	354.87
InChIKey	YQWCIPIEEBVRNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.995
PSA	20.23
MR	72.9458
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.64313
PM7_Total_Energy_ev	-3204.75663
PM7_Electronic_Energy_ev	-20494.94074
PM7_Dipole_Debye	3.89799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.38
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	254.41
PM7_COSMO_Volue_cubic_ang	320.01
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	10.38
PM7_Energy_Gap_ev	9.348
PM7_Global_Hardness_ev	4.674
PM7_Global_Softness_ev	0.2139495079161318
PM7_Chemical_Potential_ev	-5.706
PM7_Electronigativity_ev	5.706
PM7_Back_Donation_Energy_ev	-1.1685
PM7_Electrophilicity_ev	3.482930680359435
OPENEYE_Name	(1~{R},2~{S},3~{S},6~{S},7~{S})-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0^{2,6}]deca-4,8-dien-3-ol
SMILES	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)O
Canonical_SMILES	O[C@H]1C=C[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
InChI	1/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H
InChI_3D	1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4-,5-,8-,9+/m0/s1
AuxInfo	1/0/N:1,2,5,6,7,3,4,8,9,10,12,13,14,15,16,17,11/E:(15,16)/rA:23cCCCCCCCCCCOClClClClClClHHHHHH/rB:d1;;d3;s1;s2;s5s6;s3s5;s4s7;s8s9;s6;s3;s4;s8;s9;s10;s10;s1;s2;s5;s6;s7;s11;/rC:-.5982,-.8144,0;;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-.5899,.8205,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-.9961,1.7343,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.4467,-1.2909,0;.5,-.0025,0;-1.495,-.9956,0;-.1562,1.0693,0;-1.9803,.2574,0;-.702,2.1386,0;
Duplicates	ChEBI34091_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34091_s0.sdf