| CHEMBL108792 (9423) |
| Formula | C26H31N3O2 |
| MW | 417.55 |
| InChIKey | GCSFGDNMVLZHJL-VEORKLDJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 64 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.81 |
| logP | 4.1633 |
| PSA | 61.44 |
| MR | 127.878 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -32.19393 |
| PM7_Total_Energy_ev | -4761.2651 |
| PM7_Electronic_Energy_ev | -43701.67252 |
| PM7_Dipole_Debye | 6.54571 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.123 |
| PM7_LUMO_Energy_ev | 0.096 |
| PM7_COSMO_Area_square_ang | 440.89 |
| PM7_COSMO_Volue_cubic_ang | 550.16 |
| PM7_Electron_Affinity_ev | -0.096 |
| PM7_Ionization_Energy_ev | 8.123 |
| PM7_Energy_Gap_ev | 8.219 |
| PM7_Global_Hardness_ev | 4.1095 |
| PM7_Global_Softness_ev | 0.24333860566978952 |
| PM7_Chemical_Potential_ev | -4.0135 |
| PM7_Electronigativity_ev | 4.0135 |
| PM7_Back_Donation_Energy_ev | -1.027375 |
| PM7_Electrophilicity_ev | 1.9598713042949263 |
| OPENEYE_Name | 1,4,4-trimethyl-~{N}3,~{N}5-bis(2-phenylethyl)pyridine-3,5-dicarboxamide |
| SMILES | c1ccc(cc1)CCNC(=O)C2=CN(C=C(C2(C)C)C(=O)NCCc3ccccc3)C |
| Canonical_SMILES | CN1C=C(C(=O)NCCc2ccccc2)C(C(=C1)C(=O)NCCc1ccccc1)(C)C |
| InChI | 1/C26H31N3O2/c1-26(2)22(24(30)27-16-14-20-10-6-4-7-11-20)18-29(3)19-23(26)25(31)28-17-15-21-12-8-5-9-13-21/h4-13,18-19H,14-17H2,1-3H3,(H,27,30)(H,28,31)/f/h27-28H |
| InChI_3D | 1S/C26H31N3O2/c1-26(2)22(24(30)27-16-14-20-10-6-4-7-11-20)18-29(3)19-23(26)25(31)28-17-15-21-12-8-5-9-13-21/h4-13,18-19H,14-17H2,1-3H3,(H,27,30)(H,28,31) |
| AuxInfo | 1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,23,24,25,26,13,14,11,12,15,16,17,18,19,28,29,27,30,31/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(30,31)/gE:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;d14;s15;s16;s15s16;s19;s19;;s11;s12;s23;s24;s13s14s22;s17s25;s18s26;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:-7.584,-2.3925,0;7.584,-2.3924,0;-6.7187,-2.8937,0;-7.5884,-1.3924,0;6.7187,-2.8937,0;7.5884,-1.3924,0;-5.8489,-2.3899,0;-6.7186,-.8886,0;5.8489,-2.3899,0;6.7186,-.8886,0;-5.8444,-1.3847,0;5.8444,-1.3847,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-2.3818,-.3797,0;2.3818,-.3797,0;;.642,-.7667,0;-1.1236,-1.3417,0;0,3.0104,0;-4.9791,-.8835,0;4.9791,-.8835,0;-4.1138,-.3822,0;4.1138,-.3822,0;0,2.0104,0;-3.2485,.119,0;3.2485,.119,0;-2.3803,-1.3797,0;2.3803,-1.3797,0;-8.0167,-2.6431,0;8.0167,-2.6431,0;-6.7187,-3.3937,0;-8.0221,-1.1437,0;6.7187,-3.3937,0;8.0221,-1.1437,0;-5.4163,-2.6405,0;-6.7208,-.3886,0;5.4163,-2.6405,0;6.7208,-.3886,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-4.7285,-1.3161,0;-5.2297,-.4508,0;4.7285,-1.3161,0;5.2298,-.4508,0;-3.8632,-.8149,0;-4.3645,.0504,0;3.8632,-.8149,0;4.3645,.0504,0;-3.2492,.619,0;3.2492,.619,0; |
| Duplicates | CHEMBL108792 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108792.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108792.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108792.sdf |