CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16548_s0 (5716)

Formula C₁₀Cl₁₀O

MW 490.64

InChIKey LHHGDZSESBACKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.6182

PSA 17.07

MR 88.116

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.78357

PM7_Total_Energy_ev -4189.78035

PM7_Electronic_Energy_ev -29199.2319

PM7_Dipole_Debye 0.25757

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 290.65

PM7_COSMO_Volue_cubic_ang 396.63

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -6.132

PM7_Electronigativity_ev 6.132

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 3.8908758278145696

OPENEYE_Name (2~{S},3~{R},7~{R},8~{S})-1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decan-5-one

SMILES C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES O=C1[C@]2(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@]2([C@@]3(Cl)C([C@]41Cl)(Cl)Cl)Cl)Cl)Cl)Cl

InChI 1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

InChI_3D 1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,11/E:(2,3)(4,5,6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20)/rA:21cCCCCCCCCCCOClClClClClClClClClCl/rB:s1;s1;s2;s2;s3s4;s3s5;s4s5;s6s7;s8s9;d1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;.8135,-.5911,0;-.8088,-.5881,0;.5005,-1.5524,0;1.7748,-.9042,0;-.5027,-1.5474,0;-1.7682,-.8942,0;1.4618,-1.8655,0;-1.4621,-1.8535,0;.0098,-2.309,0;-.0002,1,0;1.2678,.2997,0;-1.2606,.304,0;.8101,-.6015,0;2.6661,-.4508,0;.0892,-.7414,0;-2.6568,-.4355,0;2.1624,-2.5791,0;-2.1661,-2.5637,0;.5918,-3.1222,0;-.5752,-3.12,0;

Duplicates ChEBI16548_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.sdf

Formula	C₁₀Cl₁₀O
MW	490.64
InChIKey	LHHGDZSESBACKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.6182
PSA	17.07
MR	88.116
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.78357
PM7_Total_Energy_ev	-4189.78035
PM7_Electronic_Energy_ev	-29199.2319
PM7_Dipole_Debye	0.25757
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	290.65
PM7_COSMO_Volue_cubic_ang	396.63
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-6.132
PM7_Electronigativity_ev	6.132
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	3.8908758278145696
OPENEYE_Name	(2~{S},3~{R},7~{R},8~{S})-1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decan-5-one
SMILES	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	O=C1[C@]2(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@]2([C@@]3(Cl)C([C@]41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
InChI	1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20
InChI_3D	1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,11/E:(2,3)(4,5,6,7)(8,9)(11,12)(13,14,15,16)(17,18)(19,20)/rA:21cCCCCCCCCCCOClClClClClClClClClCl/rB:s1;s1;s2;s2;s3s4;s3s5;s4s5;s6s7;s8s9;d1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;.8135,-.5911,0;-.8088,-.5881,0;.5005,-1.5524,0;1.7748,-.9042,0;-.5027,-1.5474,0;-1.7682,-.8942,0;1.4618,-1.8655,0;-1.4621,-1.8535,0;.0098,-2.309,0;-.0002,1,0;1.2678,.2997,0;-1.2606,.304,0;.8101,-.6015,0;2.6661,-.4508,0;.0892,-.7414,0;-2.6568,-.4355,0;2.1624,-2.5791,0;-2.1661,-2.5637,0;.5918,-3.1222,0;-.5752,-3.12,0;
Duplicates	ChEBI16548_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16548_s0.sdf