CompChem-Database: details for selected entry

CHEMBL5199858 (2542854)

FormulaC26H29N7O3
MW487.56
InChIKeyKBYUURFBINRFOP-PYLRNDMTNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms65
Number_Heavy_Atoms36
Number_Rings4
Number_Bonds68
Rotat_Bonds12
Unbranched_Chain5
Chiral_Centers0
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations0
XLogP30
XLogP2.66
logP4.2867
PSA136.93
MR137.062
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-12.44202
PM7_Total_Energy_ev-5773.30454
PM7_Electronic_Energy_ev-56694.89183
PM7_Dipole_Debye5.4992
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.883
PM7_LUMO_Energy_ev-0.587
PM7_COSMO_Area_square_ang453.41
PM7_COSMO_Volue_cubic_ang596.48
PM7_Electron_Affinity_ev0.587
PM7_Ionization_Energy_ev8.883
PM7_Energy_Gap_ev8.296
PM7_Global_Hardness_ev4.148
PM7_Global_Softness_ev0.24108003857280616
PM7_Chemical_Potential_ev-4.735
PM7_Electronigativity_ev4.735
PM7_Back_Donation_Energy_ev-1.037
PM7_Electrophilicity_ev2.7025343539054965
OPENEYE_Name1-(4-benzamidobutyl)-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESc1ccc(cc1)C(=O)NCCCCn2c3ccc(cc3nc2NC(=O)c4cc(nn4CC)C)C(=O)N
Canonical_SMILESCCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)c1ccccc1)ccc(c2)C(=O)N)C
InChI1/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)/f/h28,30H,27H2
InChI_3D1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)
AuxInfo1/1/N:21,20,24,1,2,3,23,22,4,5,6,7,26,25,9,8,15,10,11,12,13,14,18,17,19,16,31,33,27,32,28,29,30,35,34,36/E:(5,6)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;d9;s9;;s10;s11;s14;s15;;;s22;s21;s22;s23;s12d16;d15;s13s16s25;s14s24s28;s18;s16s19;s17s26;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;/rC:4.5003,8.6724,0;5.1716,7.9312,0;3.5215,8.4674,0;4.8609,6.9752,0;3.2109,7.5114,0;;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;3.879,6.7604,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;3.5699,5.8094,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1322,-2.459,0;5.755,1.3435,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;2.5918,5.6015,0;-1.732,-1.0082,0;4.2859,-2.2356,0;4.6548,9.1479,0;5.6605,8.0358,0;3.1875,8.8394,0;5.1966,6.6046,0;2.7215,7.4089,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.7281,5.1702,0;
DuplicatesCHEMBL5199858
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.sdf