| CHEMBL101775_s0 (1909) |
| Formula | C25H33NO5 |
| MW | 427.54 |
| InChIKey | IEUFVHSHRGODGI-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 65 |
| Rotat_Bonds | 14 |
| 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 | 4.12 |
| logP | 4.2887 |
| PSA | 84.86 |
| MR | 121.314 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -205.46466 |
| PM7_Total_Energy_ev | -5179.6372 |
| PM7_Electronic_Energy_ev | -47900.70975 |
| PM7_Dipole_Debye | 2.76042 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.981 |
| PM7_LUMO_Energy_ev | -0.081 |
| PM7_COSMO_Area_square_ang | 424.28 |
| PM7_COSMO_Volue_cubic_ang | 562.22 |
| PM7_Electron_Affinity_ev | 0.081 |
| PM7_Ionization_Energy_ev | 8.981 |
| PM7_Energy_Gap_ev | 8.9 |
| PM7_Global_Hardness_ev | 4.45 |
| PM7_Global_Softness_ev | 0.2247191011235955 |
| PM7_Chemical_Potential_ev | -4.531 |
| PM7_Electronigativity_ev | 4.531 |
| PM7_Back_Donation_Energy_ev | -1.1125 |
| PM7_Electrophilicity_ev | 2.3067371910112358 |
| OPENEYE_Name | [(2~{R})-2-[[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]methyl]-4-phenyl-butyl] 2,2-dimethylpropanoate |
| SMILES | c1ccc(cc1)CCC(CNC(=O)Cc2ccc(c(c2)OC)O)COC(=O)C(C)(C)C |
| Canonical_SMILES | COc1cc(ccc1O)CC(=O)NC[C@@H](CCc1ccccc1)COC(=O)C(C)(C)C |
| InChI | 1/C25H33NO5/c1-25(2,3)24(29)31-17-20(11-10-18-8-6-5-7-9-18)16-26-23(28)15-19-12-13-21(27)22(14-19)30-4/h5-9,12-14,20,27H,10-11,15-17H2,1-4H3,(H,26,28)/f/h26H |
| InChI_3D | 1S/C25H33NO5/c1-25(2,3)24(29)31-17-20(11-10-18-8-6-5-7-9-18)16-26-23(28)15-19-12-13-21(27)22(14-19)30-4/h5-9,12-14,20,27H,10-11,15-17H2,1-4H3,(H,26,28)/t20-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,1,2,3,4,5,20,21,6,7,8,19,22,23,9,10,24,11,12,13,14,25,26,29,27,28,30,31/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;;;s10s13;s9;s20;;;s21s22s23;s14s15s16s17;s13s22;d13;d14;s11;s12s18;s14s23;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;s23;s24;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0013,3.279,0;-6.0013,3.2747,0;-5.0039,5.0142,0;0,2.0104,0;-4.5,4.1444,0;-6.5052,4.1445,0;-6.009,5.0186,0;-2.5,4.1444,0;2.5,5.8764,0;3.5,6.8764,0;3.5,4.8764,0;4.5,5.8764,0;-7.5103,5.8825,0;-3.5,4.1444,0;0,3.0104,0;0,4.0104,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;3.5,5.8764,0;-2,5.0104,0;-2,3.2783,0;2,6.7425,0;-7.5051,4.1401,0;-6.5103,5.8839,0;2,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7506,2.8464,0;-6.25,2.841,0;-4.7532,5.4468,0;3,6.8764,0;4,6.8764,0;3.5,7.3764,0;4,4.8764,0;3,4.8764,0;3.5,4.3764,0;4.5,6.3764,0;4.5,5.3764,0;5,5.8764,0;-7.5095,5.3825,0;-7.511,6.3825,0;-8.0103,5.8818,0;-3.5,4.6444,0;-3.5,3.6444,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;0,5.5104,0;-2.25,5.4434,0;-7.7532,3.706,0; |
| Duplicates | CHEMBL101775_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101775_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101775_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101775_s0.sdf |