| CHEMBL101866_s0 (2005) |
| Formula | C24H31NO5 |
| MW | 413.51 |
| InChIKey | JQFAZOKQAAIIAK-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.63 |
| logP | 3.8986 |
| PSA | 84.86 |
| MR | 116.507 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -201.38446 |
| PM7_Total_Energy_ev | -5029.73789 |
| PM7_Electronic_Energy_ev | -46420.8193 |
| PM7_Dipole_Debye | 2.60976 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.705 |
| PM7_LUMO_Energy_ev | -0.058 |
| PM7_COSMO_Area_square_ang | 410.81 |
| PM7_COSMO_Volue_cubic_ang | 536.02 |
| PM7_Electron_Affinity_ev | 0.058 |
| PM7_Ionization_Energy_ev | 8.705 |
| PM7_Energy_Gap_ev | 8.647 |
| PM7_Global_Hardness_ev | 4.3235 |
| PM7_Global_Softness_ev | 0.23129409043598936 |
| PM7_Chemical_Potential_ev | -4.3815 |
| PM7_Electronigativity_ev | 4.3815 |
| PM7_Back_Donation_Energy_ev | -1.080875 |
| PM7_Electrophilicity_ev | 2.2201390366601133 |
| OPENEYE_Name | [(2~{R})-2-benzyl-3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propyl] 2,2-dimethylpropanoate |
| SMILES | c1ccc(cc1)CC(CNC(=O)Cc2ccc(c(c2)OC)O)COC(=O)C(C)(C)C |
| Canonical_SMILES | COc1cc(ccc1O)CC(=O)NC[C@@H](Cc1ccccc1)COC(=O)C(C)(C)C |
| InChI | 1/C24H31NO5/c1-24(2,3)23(28)30-16-19(12-17-8-6-5-7-9-17)15-25-22(27)14-18-10-11-20(26)21(13-18)29-4/h5-11,13,19,26H,12,14-16H2,1-4H3,(H,25,27)/f/h25H |
| InChI_3D | 1S/C24H31NO5/c1-24(2,3)23(28)30-16-19(12-17-8-6-5-7-9-17)15-25-22(27)14-18-10-11-20(26)21(13-18)29-4/h5-11,13,19,26H,12,14-16H2,1-4H3,(H,25,27)/t19-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,1,2,3,4,5,6,7,20,8,19,21,22,9,10,23,11,12,13,14,24,25,28,26,27,29,30/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;;;s10s13;s9;;;s20s21s22;s14s15s16s17;s13s21;d13;d14;s11;s12s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0013,2.2791,0;6.0013,2.2747,0;5.0039,4.0142,0;0,2.0104,0;4.5,3.1444,0;6.5052,3.1445,0;6.009,4.0186,0;2.5,3.1444,0;-2.5,4.8764,0;-3.5,3.8764,0;-3.5,5.8764,0;-4.5,4.8764,0;7.5103,4.8825,0;3.5,3.1444,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;0,4.0104,0;-3.5,4.8764,0;2,4.0104,0;2,2.2784,0;-2,5.7424,0;7.5051,3.1401,0;6.5103,4.8839,0;-2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7506,1.8464,0;6.25,1.841,0;4.7532,4.4468,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4,5.8764,0;-3,5.8764,0;-3.5,6.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;7.5095,4.3825,0;7.511,5.3825,0;8.0103,4.8818,0;3.5,3.6444,0;3.5,2.6444,0;.5,3.0104,0;-.5,3.0104,0;1,3.5104,0;1,4.5104,0;-1,4.5104,0;-1,3.5104,0;0,4.5104,0;2.25,4.4434,0;7.7532,2.706,0; |
| Duplicates | CHEMBL101866_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101866_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101866_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101866_s0.sdf |