CHEMBL5199671 (2542657) |
Formula | C26H29N5O5 |
MW | 491.55 |
InChIKey | WZNKYSBMFPLHAI-PYLRNDMTNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 36 |
Number_Rings | 4 |
Number_Bonds | 68 |
Rotat_Bonds | 12 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.51 |
logP | 5.6028 |
PSA | 141.48 |
MR | 136.046 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -121.54413 |
PM7_Total_Energy_ev | -5992.03541 |
PM7_Electronic_Energy_ev | -57043.70661 |
PM7_Dipole_Debye | 10.60396 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.853 |
PM7_LUMO_Energy_ev | -1.228 |
PM7_COSMO_Area_square_ang | 464.49 |
PM7_COSMO_Volue_cubic_ang | 597.36 |
PM7_Electron_Affinity_ev | 1.228 |
PM7_Ionization_Energy_ev | 8.853 |
PM7_Energy_Gap_ev | 7.625 |
PM7_Global_Hardness_ev | 3.8125 |
PM7_Global_Softness_ev | 0.26229508196721313 |
PM7_Chemical_Potential_ev | -5.0405 |
PM7_Electronigativity_ev | 5.0405 |
PM7_Back_Donation_Energy_ev | -0.953125 |
PM7_Electrophilicity_ev | 3.332018393442623 |
OPENEYE_Name | ~{tert}-butyl ~{N}-[4-[2-(benzofuran-2-carbonylamino)-5-carbamoyl-benzimidazol-1-yl]butyl]carbamate |
SMILES | c1ccc2c(c1)cc(o2)C(=O)Nc3nc4cc(ccc4n3CCCCNC(=O)OC(C)(C)C)C(=O)N |
Canonical_SMILES | O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2cc3c(o2)cccc3)nc2c1ccc(c2)C(=O)N |
InChI | 1/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33)/f/h28,30H,27H2 |
InChI_3D | 1S/C26H29N5O5/c1-26(2,3)36-25(34)28-12-6-7-13-31-19-11-10-17(22(27)32)14-18(19)29-24(31)30-23(33)21-15-16-8-4-5-9-20(16)35-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H2,27,32)(H,28,34)(H,29,30,33) |
AuxInfo | 1/1/N:19,20,21,1,2,23,22,3,6,4,5,25,24,8,7,9,10,11,12,13,14,16,17,15,18,26,29,31,27,30,28,32,33,34,35,36/E:(1,2,3)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3s7;s4d8;s8;s5d11;d6s9;d7;;s10;s14;;;;;;s22;s22;s23;s19s20s21;s11d15;s12s15s24;s16;s15s17;s18s25;d16;d17;d18;s13s14;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s29;s30;s31;/rC:9.0717,-1.8714,0;9.0716,-.8656,0;8.2038,-2.3693,0;;.868,.5079,0;8.2035,-.3577,0;6.3779,-2.1842,0;.868,-1.5037,0;7.3357,-1.8728,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;7.3356,-.8658,0;5.7859,-1.3695,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.5044,6.433,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;6.3778,-.5548,0;5.5263,6.2252,0;9.5044,-2.122,0;9.5053,-.6168,0;8.2041,-2.8693,0;-.4337,.2487,0;.868,1.0079,0;8.2035,.1423,0;6.2235,-2.6598,0;.8677,-2.0037,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;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;3.9045,5.4378,0; |
Duplicates | CHEMBL5199671 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199671.sdf |