CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195590 (2538326)

Formula C₂₆H₂₆N₂O₄S

MW 462.56

InChIKey UBNNPYSHBHWAOY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 6.4409

PSA 101.68

MR 131.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.37617

PM7_Total_Energy_ev -5273.22788

PM7_Electronic_Energy_ev -46882.42934

PM7_Dipole_Debye 2.51334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 465.21

PM7_COSMO_Volue_cubic_ang 549.53

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.9273311803278688

OPENEYE_Name [2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] 2,2-dimethylpropanoate

SMILES c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)C(C)(C)C)OC)c4cccs4

Canonical_SMILES COc1cc(cc(c1OC(=O)C(C)(C)C)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1

InChI 1/C26H26N2O4S/c1-26(2,3)25(29)32-23-18(30-4)14-17(15-19(23)31-5)24-27-21(16-10-7-6-8-11-16)22(28-24)20-12-9-13-33-20/h6-15H,1-5H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H26N2O4S/c1-26(2,3)25(29)32-23-18(30-4)14-17(15-19(23)31-5)24-27-21(16-10-7-6-8-11-16)22(28-24)20-12-9-13-33-20/h6-15H,1-5H3,(H,27,28)

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,20,26,27,28,29,31,32,30,33/E:(1,2,3)(4,5)(7,8)(10,11)(14,15)(18,19)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;;;s20s21s22s23;s16d19;s17s19;d20;s15s20;s13s24;s14s25;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;3.0049,.5874,0;2.4709,2.2382,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.9613,.8967,0;3.4274,2.5475,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.8711,1.516,0;6.5148,2.7752,0;7.1303,.8723,0;7.774,2.1315,0;4.4895,-.7528,0;4.5842,3.8366,0;6.8226,1.8238,0;1.0014,0,0;.5007,1.5426,0;5.6619,.5381,0;5.1289,2.1861,0;4.7016,.2244,0;3.6337,3.526,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.8996,.0986,0;2.0993,2.5727,0;-3.3532,1.1084,0;6.0391,2.6213,0;6.9906,2.9291,0;6.3609,3.251,0;7.6061,1.0262,0;6.6546,.7184,0;7.2842,.3966,0;7.6202,2.6072,0;7.9279,1.6558,0;8.2498,2.2854,0;4.0009,-.6468,0;4.9781,-.8589,0;4.3834,-1.2415,0;4.7395,3.3613,0;4.429,4.3118,0;5.0595,3.9918,0;.4999,2.0426,0;

Duplicates CHEMBL5195590

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.sdf

Formula	C₂₆H₂₆N₂O₄S
MW	462.56
InChIKey	UBNNPYSHBHWAOY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	6.4409
PSA	101.68
MR	131.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.37617
PM7_Total_Energy_ev	-5273.22788
PM7_Electronic_Energy_ev	-46882.42934
PM7_Dipole_Debye	2.51334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	465.21
PM7_COSMO_Volue_cubic_ang	549.53
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.9273311803278688
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] 2,2-dimethylpropanoate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)C(C)(C)C)OC)c4cccs4
Canonical_SMILES	COc1cc(cc(c1OC(=O)C(C)(C)C)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C26H26N2O4S/c1-26(2,3)25(29)32-23-18(30-4)14-17(15-19(23)31-5)24-27-21(16-10-7-6-8-11-16)22(28-24)20-12-9-13-33-20/h6-15H,1-5H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H26N2O4S/c1-26(2,3)25(29)32-23-18(30-4)14-17(15-19(23)31-5)24-27-21(16-10-7-6-8-11-16)22(28-24)20-12-9-13-33-20/h6-15H,1-5H3,(H,27,28)
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,20,26,27,28,29,31,32,30,33/E:(1,2,3)(4,5)(7,8)(10,11)(14,15)(18,19)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;;;s20s21s22s23;s16d19;s17s19;d20;s15s20;s13s24;s14s25;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;3.0049,.5874,0;2.4709,2.2382,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.9613,.8967,0;3.4274,2.5475,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.8711,1.516,0;6.5148,2.7752,0;7.1303,.8723,0;7.774,2.1315,0;4.4895,-.7528,0;4.5842,3.8366,0;6.8226,1.8238,0;1.0014,0,0;.5007,1.5426,0;5.6619,.5381,0;5.1289,2.1861,0;4.7016,.2244,0;3.6337,3.526,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.8996,.0986,0;2.0993,2.5727,0;-3.3532,1.1084,0;6.0391,2.6213,0;6.9906,2.9291,0;6.3609,3.251,0;7.6061,1.0262,0;6.6546,.7184,0;7.2842,.3966,0;7.6202,2.6072,0;7.9279,1.6558,0;8.2498,2.2854,0;4.0009,-.6468,0;4.9781,-.8589,0;4.3834,-1.2415,0;4.7395,3.3613,0;4.429,4.3118,0;5.0595,3.9918,0;.4999,2.0426,0;
Duplicates	CHEMBL5195590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195590.sdf