CHEMBL100458_p0_t0 (478) |
Formula | C29H42N6O6S |
MW | 602.75 |
InChIKey | NALNFOIDKUZXNN-IGGDZUGZNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 84 |
Number_Heavy_Atoms | 42 |
Number_Rings | 4 |
Number_Bonds | 87 |
Rotat_Bonds | 19 |
Unbranched_Chain | 7 |
Chiral_Centers | 1 |
ONatoms | 12 |
HB_Donor | 6 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 6 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 2.89 |
logP | 5.274 |
PSA | 177.29 |
MR | 165.879 |
ABS | 0.17 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -179.28412 |
PM7_Total_Energy_ev | -7194.14982 |
PM7_Electronic_Energy_ev | -73182.95944 |
PM7_Dipole_Debye | 11.39488 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.656 |
PM7_LUMO_Energy_ev | -0.468 |
PM7_COSMO_Area_square_ang | 586.27 |
PM7_COSMO_Volue_cubic_ang | 731.21 |
PM7_Electron_Affinity_ev | 0.468 |
PM7_Ionization_Energy_ev | 8.656 |
PM7_Energy_Gap_ev | 8.188 |
PM7_Global_Hardness_ev | 4.094 |
PM7_Global_Softness_ev | 0.24425989252564728 |
PM7_Chemical_Potential_ev | -4.562 |
PM7_Electronigativity_ev | 4.562 |
PM7_Back_Donation_Energy_ev | -1.0235 |
PM7_Electrophilicity_ev | 2.5417493893502687 |
OPENEYE_Name | 1-hexyl-3-[4-[[4-[[[(2~{S})-2-hydroxy-3-[(2-hydroxy-1~{H}-benzimidazol-4-yl)oxy]propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]urea |
SMILES | c1cc2c(c(c1)OCC(CNCC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCC)O)nc([nH]2)O |
Canonical_SMILES | CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](COc1cccc2c1nc([nH]2)O)O |
InChI | 1/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/f/h31-33,38H |
InChI_3D | 1S/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/t23-/m0/s1 |
AuxInfo | 1/1/N:20,22,23,24,25,1,2,5,3,4,6,7,15,16,26,17,18,21,27,28,19,10,29,12,9,11,8,14,13,35,34,33,31,30,32,40,36,39,37,38,41,42/E:(9,10)(11,12)(13,14)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;;;s15;s16;s15s16;;s19;s20;s22;s23;s24;s25;;;s27s28;s8d13;s9s13;s17s18;s10s14;s14s26;s21s27;d14;;;s13;s29;s11s28;s12s32d37d38;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s33;s34;s35;s39;s40;/rC:;.868,.5079,0;.1155,-10.9308,0;1.445,-12.0455,0;0,-1.0058,0;.7613,-10.1605,0;2.0908,-11.2752,0;1.736,-1.0071,0;1.736,0,0;.4606,-11.8694,0;.868,-1.5037,0;1.7523,-10.3288,0;3.2858,-.5036,0;-1.1667,-12.4625,0;4.674,-8.1942,0;3.3445,-7.0795,0;4.0282,-8.9645,0;2.6986,-7.8498,0;4.3289,-7.2557,0;-7.7185,-12.1893,0;4.3298,-5.5057,0;-6.7336,-12.3625,0;-5.7487,-12.5358,0;-4.7638,-12.709,0;-3.779,-12.8823,0;-2.7941,-13.0555,0;3.4647,-4.0052,0;1.7332,-3.0042,0;2.5989,-3.5047,0;2.6938,-1.3184,0;2.6938,.311,0;3.0372,-8.7962,0;-.1819,-12.6357,0;-1.8092,-13.2288,0;4.3304,-4.5057,0;-1.5091,-11.5229,0;1.6284,-8.9201,0;3.161,-10.205,0;4.2858,-.5035,0;2.0984,-4.3704,0;.8674,-2.5037,0;2.3947,-9.5625,0;-.4337,.2487,0;.868,1.0079,0;-.3771,-10.8449,0;1.6155,-12.5156,0;-.4327,-1.2564,0;.5887,-9.6913,0;2.583,-11.3633,0;5.1064,-7.9432,0;4.9959,-8.5768,0;2.9116,-6.8293,0;3.5162,-6.61,0;4.4618,-9.2135,0;3.8592,-9.4351,0;2.2647,-8.0983,0;2.3778,-7.4663,0;4.8211,-7.1682,0;-7.8051,-12.6817,0;-7.6318,-11.6968,0;-8.2109,-12.1026,0;3.8298,-5.5054,0;4.8298,-5.5059,0;-6.647,-11.8701,0;-6.8202,-12.855,0;-5.6621,-12.0433,0;-5.8353,-13.0282,0;-4.6772,-12.2166,0;-4.8505,-13.2015,0;-3.6923,-12.3898,0;-3.8656,-13.3747,0;-2.7075,-12.5631,0;-2.8807,-13.548,0;3.7149,-3.5723,0;3.2144,-4.438,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8492,-3.0718,0;2.8483,.7865,0;-.0107,-13.1055,0;-1.638,-13.6985,0;4.7636,-4.2559,0;4.5358,-.0705,0;2.3482,-4.8036,0; |
Duplicates | CHEMBL100458_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.sdf |