| CHEMBL105983_p0 (6257) |
| Formula | C20H25NO4 |
| MW | 343.42 |
| InChIKey | QHHWMOKQVCJRPS-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.14 |
| logP | 4.5794 |
| PSA | 92.78 |
| MR | 98.5522 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -156.62894 |
| PM7_Total_Energy_ev | -4162.0924 |
| PM7_Electronic_Energy_ev | -34002.60058 |
| PM7_Dipole_Debye | 2.33954 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.621 |
| PM7_LUMO_Energy_ev | -0.142 |
| PM7_COSMO_Area_square_ang | 355.32 |
| PM7_COSMO_Volue_cubic_ang | 448.83 |
| PM7_Electron_Affinity_ev | 0.142 |
| PM7_Ionization_Energy_ev | 8.621 |
| PM7_Energy_Gap_ev | 8.479 |
| PM7_Global_Hardness_ev | 4.2395 |
| PM7_Global_Softness_ev | 0.23587687227267368 |
| PM7_Chemical_Potential_ev | -4.3815 |
| PM7_Electronigativity_ev | 4.3815 |
| PM7_Back_Donation_Energy_ev | -1.059875 |
| PM7_Electrophilicity_ev | 2.264128110626253 |
| OPENEYE_Name | (2~{S})-2-amino-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]propanoic acid |
| SMILES | c1cc(c(cc1Oc2c(cc(cc2C)CC(C(=O)O)N)C)C(C)C)O |
| Canonical_SMILES | OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O)N |
| InChI | 1/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/f/h23H |
| InChI_3D | 1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1 |
| AuxInfo | 1/1/N:16,17,14,15,1,2,3,4,18,5,19,7,8,6,10,9,20,11,12,13,21,23,22,24,25/E:(1,2)(3,4)(7,8)(12,13)(23,24)/F:16,17,14,15,1,2,3,4,18,5,19,7,8,6,10,9,20,11,12,13,21,23,24,22,25/E:(1,2)(3,4)(7,8)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s5;s1d5;s2d9;d7s8;;s7;s8;;;s6;s9s16s17;s13s18;s20;d13;s11;s13;s10s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.392,-3.3827,0;-3.2595,-1.8802,0;.8675,.4975,0;-3.2566,-2.8802,0;-1.5215,-2.8801,0;-2.389,-1.3776,0;.8675,1.5027,0;;0,2.0104,0;-1.5155,-1.875,0;-5.4887,-3.0142,0;-.6569,-3.3827,0;-2.3919,-.3776,0;1.2376,2.8676,0;2.2324,1.1326,0;-4.1226,-3.3802,0;1.735,2.0001,0;-4.9887,-3.8802,0;-5.8547,-4.3802,0;-4.9887,-2.1482,0;0,3.7604,0;-6.4887,-3.0142,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.3927,-3.8827,0;-3.6929,-1.6308,0;1.3001,.2469,0;-.9082,-3.815,0;-.4057,-2.9504,0;-.2247,-3.634,0;-1.8919,-.3761,0;-2.8919,-.3791,0;-2.3934,.1224,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-4.3726,-2.9472,0;-3.8726,-3.8132,0;2.1687,2.2489,0;-4.7387,-4.3132,0;-5.8547,-4.8802,0;-6.2877,-4.1302,0;-.433,4.0104,0;-6.7387,-2.5812,0; |
| Duplicates | CHEMBL105983_p0;CHEMBL151740_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p0.sdf |