| CHEMBL5194570_s0 (2537186) |
| Formula | C21H25NO5 |
| MW | 371.43 |
| InChIKey | DNZRZQNWMQKAPV-PDJAEHLQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 53 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.46 |
| logP | 4.239 |
| PSA | 84.86 |
| MR | 102.671 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -185.29043 |
| PM7_Total_Energy_ev | -4580.08318 |
| PM7_Electronic_Energy_ev | -35765.09406 |
| PM7_Dipole_Debye | 1.12948 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.141 |
| PM7_LUMO_Energy_ev | -0.233 |
| PM7_COSMO_Area_square_ang | 407.38 |
| PM7_COSMO_Volue_cubic_ang | 465.53 |
| PM7_Electron_Affinity_ev | 0.233 |
| PM7_Ionization_Energy_ev | 9.141 |
| PM7_Energy_Gap_ev | 8.908 |
| PM7_Global_Hardness_ev | 4.454 |
| PM7_Global_Softness_ev | 0.224517287831163 |
| PM7_Chemical_Potential_ev | -4.687 |
| PM7_Electronigativity_ev | 4.687 |
| PM7_Back_Donation_Energy_ev | -1.1135 |
| PM7_Electrophilicity_ev | 2.466094409519533 |
| OPENEYE_Name | (2~{R})-2-(~{tert}-butoxycarbonylamino)-3-[(4-phenylphenyl)methoxy]propanoic acid |
| SMILES | c1ccc(cc1)c2ccc(cc2)COCC(C(=O)O)NC(=O)OC(C)(C)C |
| Canonical_SMILES | OC(=O)[C@H](NC(=O)OC(C)(C)C)COCc1ccc(cc1)c1ccccc1 |
| InChI | 1/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)14-26-13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/f/h22-23H |
| InChI_3D | 1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)14-26-13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,1,2,3,4,5,8,9,6,7,18,19,12,10,11,20,13,14,21,22,23,25,24,27,26/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/F:15,16,17,1,2,3,4,5,8,9,6,7,18,19,12,10,11,20,13,14,21,22,25,23,24,27,26/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12;;s13s19;s15s16s17;s14s20;d13;d14;s13;s14s21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,10.0208,0;-1.5,8.1548,0;-3.5,6.4227,0;-2.134,6.7887,0;-3.866,7.7887,0;0,6.0208,0;0,8.0208,0;0,9.0208,0;-3,7.2887,0;-1,9.0208,0;-.866,10.5208,0;-1,7.2887,0;.866,10.5208,0;-2.5,8.1548,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-3.067,6.1727,0;-3.75,5.9897,0;-3.933,6.6727,0;-2.384,6.3557,0;-1.884,7.2218,0;-1.701,6.5387,0;-3.616,8.2218,0;-4.116,7.3557,0;-4.299,8.0387,0;.5,6.0208,0;-.5,6.0208,0;-.5,8.0208,0;.5,8.0208,0;.5,9.0208,0;-1.25,9.4538,0;.866,11.0208,0; |
| Duplicates | CHEMBL5194570_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194570_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194570_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194570_s0.sdf |