CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190623 (2532867)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey CBJZEIHVOAVBPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.7663

PSA 108.36

MR 103.932

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.11168

PM7_Total_Energy_ev -5357.17137

PM7_Electronic_Energy_ev -46374.21459

PM7_Dipole_Debye 5.51105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 389.92

PM7_COSMO_Volue_cubic_ang 490.44

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -5.398

PM7_Electronigativity_ev 5.398

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 3.148736114112816

OPENEYE_Name [(2~{Z},4~{R},8~{R},9~{S},11~{R})-2-(hydroxymethyl)-11-methyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] 2-(prop-2-ynoxymethyl)prop-2-enoate

SMILES C#CCOCC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)CO)C

Canonical_SMILES C#CCOCC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO

InChI 1/C22H22O8/c1-5-6-27-11-12(2)20(25)29-17-9-22(4)18(24)8-15(30-22)14(10-23)7-16-19(17)13(3)21(26)28-16/h1,7-8,16-17,19,23H,2-3,6,9-11H2,4H3

InChI_3D 1S/C22H22O8/c1-5-6-27-11-12(2)20(25)29-17-9-22(4)18(24)8-15(30-22)14(10-23)7-16-19(17)13(3)21(26)28-16/h1,7-8,16-17,19,23H,2-3,6,9-11H2,4H3/b14-7-/t16-,17+,19+,22-/m1/s1

AuxInfo 1/0/N:1,11,10,19,2,20,4,3,14,21,22,12,7,5,6,15,17,8,16,13,9,18,28,23,25,24,30,27,29,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w4;d3s5;;s3;s7;d7;;d11;s12;;s4;s7s15;s14s16;s8s14;s18;s2;s5;s12;d8;d9;d13;s6s18;s9s15;s21;s13s17;s20s22;s1;s3;s4;s10;s10;s11;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:-3.3846,-9.5769,0;-3.387,-8.5769,0;-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-7.5208,-2.942,0;-3.3895,-7.5769,0;-6.2601,3.1083,0;-3.3944,-5.5769,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-6.6433,4.032,0;-2.5346,-3.0748,0;-3.392,-6.5769,0;-3.3833,-10.0769,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.2654,-3.579,0;-4.6966,-4.3301,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;-3.8895,-7.5781,0;-2.8895,-7.5756,0;-6.7219,2.9167,0;-5.7983,3.3,0;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-7.1391,4.0969,0;

Duplicates CHEMBL5190623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	CBJZEIHVOAVBPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.7663
PSA	108.36
MR	103.932
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.11168
PM7_Total_Energy_ev	-5357.17137
PM7_Electronic_Energy_ev	-46374.21459
PM7_Dipole_Debye	5.51105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	389.92
PM7_COSMO_Volue_cubic_ang	490.44
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-5.398
PM7_Electronigativity_ev	5.398
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	3.148736114112816
OPENEYE_Name	[(2~{Z},4~{R},8~{R},9~{S},11~{R})-2-(hydroxymethyl)-11-methyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] 2-(prop-2-ynoxymethyl)prop-2-enoate
SMILES	C#CCOCC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)CO)C
Canonical_SMILES	C#CCOCC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO
InChI	1/C22H22O8/c1-5-6-27-11-12(2)20(25)29-17-9-22(4)18(24)8-15(30-22)14(10-23)7-16-19(17)13(3)21(26)28-16/h1,7-8,16-17,19,23H,2-3,6,9-11H2,4H3
InChI_3D	1S/C22H22O8/c1-5-6-27-11-12(2)20(25)29-17-9-22(4)18(24)8-15(30-22)14(10-23)7-16-19(17)13(3)21(26)28-16/h1,7-8,16-17,19,23H,2-3,6,9-11H2,4H3/b14-7-/t16-,17+,19+,22-/m1/s1
AuxInfo	1/0/N:1,11,10,19,2,20,4,3,14,21,22,12,7,5,6,15,17,8,16,13,9,18,28,23,25,24,30,27,29,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w4;d3s5;;s3;s7;d7;;d11;s12;;s4;s7s15;s14s16;s8s14;s18;s2;s5;s12;d8;d9;d13;s6s18;s9s15;s21;s13s17;s20s22;s1;s3;s4;s10;s10;s11;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:-3.3846,-9.5769,0;-3.387,-8.5769,0;-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-7.5208,-2.942,0;-3.3895,-7.5769,0;-6.2601,3.1083,0;-3.3944,-5.5769,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-6.6433,4.032,0;-2.5346,-3.0748,0;-3.392,-6.5769,0;-3.3833,-10.0769,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.2654,-3.579,0;-4.6966,-4.3301,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;-3.8895,-7.5781,0;-2.8895,-7.5756,0;-6.7219,2.9167,0;-5.7983,3.3,0;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-7.1391,4.0969,0;
Duplicates	CHEMBL5190623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190623.sdf