| CHEMBL5192549_m1_p0 (2534948) |
| Formula | C23H25N4O2 |
| MW | 389.48 |
| InChIKey | MPBCEQMXPJMLOJ-NJGCTSBGNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 58 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.56 |
| logP | 3.6861 |
| PSA | 71.25 |
| MR | 116.728 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 2.20882 |
| PM7_Total_Energy_ev | -4497.33146 |
| PM7_Electronic_Energy_ev | -35343.21892 |
| PM7_Dipole_Debye | 38.59377 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.793 |
| PM7_LUMO_Energy_ev | 0.865 |
| PM7_COSMO_Area_square_ang | 427.2 |
| PM7_COSMO_Volue_cubic_ang | 479.2 |
| PM7_Electron_Affinity_ev | -0.865 |
| PM7_Ionization_Energy_ev | 4.793 |
| PM7_Energy_Gap_ev | 5.658 |
| PM7_Global_Hardness_ev | 2.829 |
| PM7_Global_Softness_ev | 0.3534817956875221 |
| PM7_Chemical_Potential_ev | -1.964 |
| PM7_Electronigativity_ev | 1.964 |
| PM7_Back_Donation_Energy_ev | -0.70725 |
| PM7_Electrophilicity_ev | 0.6817419582891481 |
| OPENEYE_Name | 1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylate |
| SMILES | c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)[O-])C(C)(C)C |
| Canonical_SMILES | OC(=O)C1CN(C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)C(C)(C)C |
| InChI | 1/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/p-1/fC23H25N4O2/q-1 |
| InChI_3D | 1S/C23H26N4O2/c1-23(2,3)19-8-6-17(7-9-19)21-15-27(25-24-21)20-10-4-16(5-11-20)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29) |
| AuxInfo | 1/1/N:19,20,21,5,6,1,2,3,4,7,8,22,16,17,9,11,10,18,12,13,14,15,23,24,25,27,26,28,29/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s15s16s17;;;;s11;s12s19s20s21;s14;d24;s9s13s25;s16s17s22;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;.8027,3.6012,0;-1.4662,-3.3849,0;.8058,1.5908,0;.3065,-.9518,0;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-1.2468,-4.782,0;-2.8633,-3.6043,0;-2.6439,-5.0014,0;.8012,4.6012,0;-2.055,-4.1932,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;-.8762,7.461,0;.3466,8.6876,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-.9523,-4.3779,0;-1.5412,-5.1862,0;-.8426,-5.0765,0;-3.1577,-4.0085,0;-2.5688,-3.2002,0;-3.2674,-3.3099,0;-2.2397,-5.2959,0;-3.048,-4.707,0;-2.9383,-5.4056,0;.3012,4.6004,0;1.3012,4.602,0; |
| Duplicates | CHEMBL5192549_m1_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192549_m1_p0.sdf |