CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189403 (2531474)

Formula C₃₉H₃₉N₃O₉

MW 693.75

InChIKey BABBUIONBLIHIP-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.23

logP 6.4514

PSA 120.76

MR 191.984

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.07592

PM7_Total_Energy_ev -8527.13703

PM7_Electronic_Energy_ev -85711.07221

PM7_Dipole_Debye 8.91434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 711.34

PM7_COSMO_Volue_cubic_ang 821.74

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 2.743988078925733

OPENEYE_Name 3,5-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]-4-[(3,4,5-trimethoxyphenyl)methoxy]benzamide

SMILES C(#Cc1c(nc(n1C)NC(=O)c2cc(c(c(c2)OC)OCc3cc(c(c(c3)OC)OC)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)c1cc(OC)c(c(c1)OC)OCc1cc(OC)c(c(c1)OC)OC

InChI 1/C39H39N3O9/c1-42-30(18-11-24-9-14-28(44-2)15-10-24)35(26-12-16-29(45-3)17-13-26)40-39(42)41-38(43)27-21-33(48-6)37(34(22-27)49-7)51-23-25-19-31(46-4)36(50-8)32(20-25)47-5/h9-10,12-17,19-22H,23H2,1-8H3,(H,40,41,43)/f/h41H

InChI_3D 1S/C39H39N3O9/c1-42-30(18-11-24-9-14-28(44-2)15-10-24)35(26-12-16-29(45-3)17-13-26)40-39(42)41-38(43)27-21-33(48-6)37(34(22-27)49-7)51-23-25-19-31(46-4)36(50-8)32(20-25)47-5/h9-10,12-17,19-22H,23H2,1-8H3,(H,40,41,43)

AuxInfo 1/1/N:31,32,33,36,37,34,35,38,3,4,1,5,6,7,8,9,10,2,13,14,11,12,39,15,19,17,18,20,21,16,24,25,22,23,28,26,27,30,29,40,42,41,43,44,45,48,49,46,47,50,51/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)(31,32)(33,34)(46,47)(48,49)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;;;s1s3d4;s2;s5d6;d11s12;d13s14;s7d8;s9d10;s11;d12;s13;d14;d24s25;d22s23;d16s17;;s18;;;;;;;;;s19;s28d29;s16s29s31;s29s30;d30;s20s32;s21s33;s22s34;s23s35;s24s36;s25s37;s26s38;s27s39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;/rC:-1.9024,.6173,0;-.9512,.3087,0;-3.5945,.2544,0;-3.059,1.9046,0;.1258,-2.6731,0;-1.2765,-1.6514,0;-4.5506,.5646,0;-4.0151,2.2149,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;3.9381,2.5719,0;4.4721,.9211,0;6.2702,5.1436,0;7.9668,4.7806,0;-2.8535,.926,0;;-.2824,-1.7601,0;3.7317,1.5934,0;7.0145,4.4756,0;-4.7658,1.5465,0;-1.4662,-3.385,0;4.8945,2.8812,0;5.4285,1.2304,0;6.4805,6.1265,0;8.1771,5.7635,0;7.4351,6.4415,0;5.6446,2.2121,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;.8057,1.5907,0;-6.4598,1.1857,0;-1.6495,-5.1073,0;4.3566,4.5276,0;7.1211,.8631,0;4.7857,6.4839,0;9.3416,7.0457,0;6.902,8.0895,0;6.8052,3.4977,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;2.038,1.9557,0;-5.7169,1.8551,0;-2.0551,-4.1933,0;5.1009,3.8597,0;6.1688,.5581,0;5.7363,6.7944,0;9.1295,6.0685,0;7.6443,7.4194,0;6.596,2.5198,0;-3.4896,-.2345,0;-2.6871,2.2388,0;.6231,-2.7253,0;-1.4786,-1.1941,0;-4.9211,.2288,0;-4.1178,2.7042,0;-.262,-3.942,0;-2.3654,-2.4094,0;3.5665,2.9064,0;4.3668,.4323,0;5.7947,4.989,0;8.3375,4.445,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-6.1251,.8143,0;-6.7945,1.5571,0;-6.8313,.851,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;4.0227,4.1555,0;4.6906,4.8998,0;3.9845,4.8616,0;6.9687,1.3393,0;7.5973,1.0156,0;7.2736,.3869,0;4.941,6.0086,0;4.6305,6.9592,0;4.3105,6.3286,0;8.853,7.1518,0;9.8302,6.9397,0;9.4476,7.5344,0;6.5669,7.7184,0;7.2371,8.4606,0;6.5309,8.4245,0;7.2942,3.3931,0;6.3163,3.6023,0;2.9422,-.0273,0;

Duplicates CHEMBL5189403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.sdf

Formula	C₃₉H₃₉N₃O₉
MW	693.75
InChIKey	BABBUIONBLIHIP-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.23
logP	6.4514
PSA	120.76
MR	191.984
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.07592
PM7_Total_Energy_ev	-8527.13703
PM7_Electronic_Energy_ev	-85711.07221
PM7_Dipole_Debye	8.91434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	711.34
PM7_COSMO_Volue_cubic_ang	821.74
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	2.743988078925733
OPENEYE_Name	3,5-dimethoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]-4-[(3,4,5-trimethoxyphenyl)methoxy]benzamide
SMILES	C(#Cc1c(nc(n1C)NC(=O)c2cc(c(c(c2)OC)OCc3cc(c(c(c3)OC)OC)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)c1cc(OC)c(c(c1)OC)OCc1cc(OC)c(c(c1)OC)OC
InChI	1/C39H39N3O9/c1-42-30(18-11-24-9-14-28(44-2)15-10-24)35(26-12-16-29(45-3)17-13-26)40-39(42)41-38(43)27-21-33(48-6)37(34(22-27)49-7)51-23-25-19-31(46-4)36(50-8)32(20-25)47-5/h9-10,12-17,19-22H,23H2,1-8H3,(H,40,41,43)/f/h41H
InChI_3D	1S/C39H39N3O9/c1-42-30(18-11-24-9-14-28(44-2)15-10-24)35(26-12-16-29(45-3)17-13-26)40-39(42)41-38(43)27-21-33(48-6)37(34(22-27)49-7)51-23-25-19-31(46-4)36(50-8)32(20-25)47-5/h9-10,12-17,19-22H,23H2,1-8H3,(H,40,41,43)
AuxInfo	1/1/N:31,32,33,36,37,34,35,38,3,4,1,5,6,7,8,9,10,2,13,14,11,12,39,15,19,17,18,20,21,16,24,25,22,23,28,26,27,30,29,40,42,41,43,44,45,48,49,46,47,50,51/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)(31,32)(33,34)(46,47)(48,49)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;;;s1s3d4;s2;s5d6;d11s12;d13s14;s7d8;s9d10;s11;d12;s13;d14;d24s25;d22s23;d16s17;;s18;;;;;;;;;s19;s28d29;s16s29s31;s29s30;d30;s20s32;s21s33;s22s34;s23s35;s24s36;s25s37;s26s38;s27s39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;/rC:-1.9024,.6173,0;-.9512,.3087,0;-3.5945,.2544,0;-3.059,1.9046,0;.1258,-2.6731,0;-1.2765,-1.6514,0;-4.5506,.5646,0;-4.0151,2.2149,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;3.9381,2.5719,0;4.4721,.9211,0;6.2702,5.1436,0;7.9668,4.7806,0;-2.8535,.926,0;;-.2824,-1.7601,0;3.7317,1.5934,0;7.0145,4.4756,0;-4.7658,1.5465,0;-1.4662,-3.385,0;4.8945,2.8812,0;5.4285,1.2304,0;6.4805,6.1265,0;8.1771,5.7635,0;7.4351,6.4415,0;5.6446,2.2121,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;.8057,1.5907,0;-6.4598,1.1857,0;-1.6495,-5.1073,0;4.3566,4.5276,0;7.1211,.8631,0;4.7857,6.4839,0;9.3416,7.0457,0;6.902,8.0895,0;6.8052,3.4977,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;2.038,1.9557,0;-5.7169,1.8551,0;-2.0551,-4.1933,0;5.1009,3.8597,0;6.1688,.5581,0;5.7363,6.7944,0;9.1295,6.0685,0;7.6443,7.4194,0;6.596,2.5198,0;-3.4896,-.2345,0;-2.6871,2.2388,0;.6231,-2.7253,0;-1.4786,-1.1941,0;-4.9211,.2288,0;-4.1178,2.7042,0;-.262,-3.942,0;-2.3654,-2.4094,0;3.5665,2.9064,0;4.3668,.4323,0;5.7947,4.989,0;8.3375,4.445,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-6.1251,.8143,0;-6.7945,1.5571,0;-6.8313,.851,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;4.0227,4.1555,0;4.6906,4.8998,0;3.9845,4.8616,0;6.9687,1.3393,0;7.5973,1.0156,0;7.2736,.3869,0;4.941,6.0086,0;4.6305,6.9592,0;4.3105,6.3286,0;8.853,7.1518,0;9.8302,6.9397,0;9.4476,7.5344,0;6.5669,7.7184,0;7.2371,8.4606,0;6.5309,8.4245,0;7.2942,3.3931,0;6.3163,3.6023,0;2.9422,-.0273,0;
Duplicates	CHEMBL5189403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189403.sdf