| CHEMBL5186824_s0 (2528691) |
| Formula | C22H27NO5 |
| MW | 385.46 |
| InChIKey | QGGYSCGHENRMAT-DVIAZDKANA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 56 |
| Rotat_Bonds | 12 |
| 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 | 3.55 |
| logP | 4.1628 |
| PSA | 84.86 |
| MR | 106.688 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -190.18827 |
| PM7_Total_Energy_ev | -4730.02319 |
| PM7_Electronic_Energy_ev | -38084.663 |
| PM7_Dipole_Debye | 1.4707 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.277 |
| PM7_LUMO_Energy_ev | 0.161 |
| PM7_COSMO_Area_square_ang | 426.52 |
| PM7_COSMO_Volue_cubic_ang | 489.96 |
| PM7_Electron_Affinity_ev | -0.161 |
| PM7_Ionization_Energy_ev | 9.277 |
| PM7_Energy_Gap_ev | 9.438 |
| PM7_Global_Hardness_ev | 4.719 |
| PM7_Global_Softness_ev | 0.21190930281839374 |
| PM7_Chemical_Potential_ev | -4.558 |
| PM7_Electronigativity_ev | 4.558 |
| PM7_Back_Donation_Energy_ev | -1.17975 |
| PM7_Electrophilicity_ev | 2.2012464505191778 |
| OPENEYE_Name | (2~{R})-3-[(4-benzylphenyl)methoxy]-2-(~{tert}-butoxycarbonylamino)propanoic acid |
| SMILES | c1ccc(cc1)Cc2ccc(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)Cc1ccccc1 |
| InChI | 1/C22H27NO5/c1-22(2,3)28-21(26)23-19(20(24)25)15-27-14-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25)/f/h23-24H |
| InChI_3D | 1S/C22H27NO5/c1-22(2,3)28-21(26)23-19(20(24)25)15-27-14-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,18,19,20,10,11,12,21,13,14,22,23,24,26,25,28,27/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(24,25)/F:15,16,17,1,2,3,4,5,6,7,8,9,18,19,20,10,11,12,21,13,14,22,23,26,24,25,28,27/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s11;s12;;s13s20;s15s16s17;s14s21;d13;d14;s13;s14s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2579,0;-.8675,5.2579,0;.8675,6.2631,0;-.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;0,11.7708,0;-1.5,9.9048,0;-3.5,8.1727,0;-2.134,8.5387,0;-3.866,9.5387,0;0,3.7604,0;0,7.7708,0;0,9.7708,0;0,10.7708,0;-3,9.0387,0;-1,10.7708,0;-.866,12.2708,0;-1,9.0387,0;.866,12.2708,0;-2.5,9.9048,0;0,8.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.0073,0;-1.3002,5.0073,0;1.3012,6.5118,0;-1.3012,6.5118,0;-3.933,8.4227,0;-3.067,7.9227,0;-3.75,7.7397,0;-2.384,8.1057,0;-1.884,8.9718,0;-1.701,8.2887,0;-3.616,9.9718,0;-4.116,9.1057,0;-4.299,9.7887,0;-.5,3.7604,0;.5,3.7604,0;.5,7.7708,0;-.5,7.7708,0;-.5,9.7708,0;.5,9.7708,0;.5,10.7708,0;-1.25,11.2038,0;.866,12.7708,0; |
| Duplicates | CHEMBL5186824_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186824_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186824_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186824_s0.sdf |