CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2564 (670)

Formula C₁₂H₈Cl₆

MW 364.91

InChIKey QBYJBZPUGVGKQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 29

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 5.05

logP 5.2702

PSA 0

MR 79.284

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.51471

PM7_Total_Energy_ev -3181.32023

PM7_Electronic_Energy_ev -21967.47918

PM7_Dipole_Debye 3.86344

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 262.77

PM7_COSMO_Volue_cubic_ang 336.14

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -5.5875

PM7_Electronigativity_ev 5.5875

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 3.358089303000968

OPENEYE_Name (1~{S},2~{S},3~{S},6~{R},7~{R},8~{R})-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene

SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl

InChI 1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

InChI_3D 1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-

AuxInfo 1/0/N:1,2,5,6,7,8,9,3,4,10,11,12,13,14,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:26cCCCCCCCCCCCCClClClClClClHHHHHHHH/rB:d1;;d3;;s1s5;s2s5;s6;s7s8;s3s8;s4s9;s10s11;s3;s4;s10;s11;s12;s12;s1;s2;s5;s5;s6;s7;s8;s9;/rC:;-.0018,1.0136,0;-3.4844,0,0;-3.4826,1.0136,0;-.3206,.4839,0;-.8636,-.5151,0;-.8747,1.5125,0;-1.7448,-.0031,0;-1.7447,1.0107,0;-2.6208,-.5151,0;-2.6097,1.5125,0;-3.1638,.4839,0;-4.3544,-.4931,0;-4.3471,1.5163,0;-2.6252,-1.5151,0;-2.6065,2.5125,0;-3.9345,-.1533,0;-3.9369,1.1182,0;.435,-.2465,0;.4304,1.2649,0;.066,.801,0;.0648,.1653,0;-.8607,-1.0151,0;-.8757,2.0125,0;-2.1785,.2458,0;-1.3118,.7606,0;

Duplicates ChEBI2564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.sdf

Formula	C₁₂H₈Cl₆
MW	364.91
InChIKey	QBYJBZPUGVGKQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	29
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	5.05
logP	5.2702
PSA	0
MR	79.284
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.51471
PM7_Total_Energy_ev	-3181.32023
PM7_Electronic_Energy_ev	-21967.47918
PM7_Dipole_Debye	3.86344
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	262.77
PM7_COSMO_Volue_cubic_ang	336.14
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-5.5875
PM7_Electronigativity_ev	5.5875
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	3.358089303000968
OPENEYE_Name	(1~{S},2~{S},3~{S},6~{R},7~{R},8~{R})-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene
SMILES	C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl
InChI	1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2
InChI_3D	1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
AuxInfo	1/0/N:1,2,5,6,7,8,9,3,4,10,11,12,13,14,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:26cCCCCCCCCCCCCClClClClClClHHHHHHHH/rB:d1;;d3;;s1s5;s2s5;s6;s7s8;s3s8;s4s9;s10s11;s3;s4;s10;s11;s12;s12;s1;s2;s5;s5;s6;s7;s8;s9;/rC:;-.0018,1.0136,0;-3.4844,0,0;-3.4826,1.0136,0;-.3206,.4839,0;-.8636,-.5151,0;-.8747,1.5125,0;-1.7448,-.0031,0;-1.7447,1.0107,0;-2.6208,-.5151,0;-2.6097,1.5125,0;-3.1638,.4839,0;-4.3544,-.4931,0;-4.3471,1.5163,0;-2.6252,-1.5151,0;-2.6065,2.5125,0;-3.9345,-.1533,0;-3.9369,1.1182,0;.435,-.2465,0;.4304,1.2649,0;.066,.801,0;.0648,.1653,0;-.8607,-1.0151,0;-.8757,2.0125,0;-2.1785,.2458,0;-1.3118,.7606,0;
Duplicates	ChEBI2564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2564.sdf