| ChEBI4786_p0 (1956) |
| Formula | C18H24N2O5 |
| MW | 348.4 |
| InChIKey | LZFZMUMEGBBDTC-VVKINWOJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -4.31 |
| logP | 1.4549 |
| PSA | 106.94 |
| MR | 95.5273 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -200.26552 |
| PM7_Total_Energy_ev | -4384.67013 |
| PM7_Electronic_Energy_ev | -34095.91368 |
| PM7_Dipole_Debye | 4.76518 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.559 |
| PM7_LUMO_Energy_ev | 0.23 |
| PM7_COSMO_Area_square_ang | 368.11 |
| PM7_COSMO_Volue_cubic_ang | 430.04 |
| PM7_Electron_Affinity_ev | -0.23 |
| PM7_Ionization_Energy_ev | 9.559 |
| PM7_Energy_Gap_ev | 9.789 |
| PM7_Global_Hardness_ev | 4.8945 |
| PM7_Global_Softness_ev | 0.20431096128307283 |
| PM7_Chemical_Potential_ev | -4.6645 |
| PM7_Electronigativity_ev | 4.6645 |
| PM7_Back_Donation_Energy_ev | -1.223625 |
| PM7_Electrophilicity_ev | 2.222654024925937 |
| OPENEYE_Name | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| SMILES | c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2CCCC2C(=O)O)C |
| Canonical_SMILES | OC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1 |
| InChI | 1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/f/h22,24H |
| InChI_3D | 1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 |
| AuxInfo | 1/1/N:14,1,2,3,10,4,5,11,15,16,12,17,6,18,13,8,9,7,20,19,22,23,25,21,24/E:(3,4)(6,7)(22,23)(24,25)/F:14,1,2,3,10,4,5,11,15,16,12,17,6,18,13,8,9,7,20,19,22,25,23,24,21/E:(3,4)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;s15;s8s14;s9s16;s8s12s13;s17s18;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s24;s25;/rC:-2.882,9.1086,0;-3.3832,8.2433,0;-1.882,9.1131,0;-2.8793,7.3735,0;-1.378,8.2433,0;-1.8741,7.3691,0;2.9108,.2372,0;.4993,2.5426,0;.4951,5.2746,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;-1.3728,6.5038,0;-.8715,5.6386,0;-.3675,3.0413,0;-.3702,4.7733,0;.5008,1.5426,0;.1312,3.9081,0;3.7208,.8236,0;1.3645,3.0439,0;.4936,6.2746,0;3.0136,-.7575,0;1.3619,4.776,0;-3.1327,9.5413,0;-3.8832,8.2432,0;-1.6333,9.5468,0;-3.1299,6.9408,0;-.878,8.2455,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-1.8054,6.2532,0;-.9402,6.7545,0;-1.3041,5.3879,0;-.4389,5.8892,0;-.6169,2.6079,0;-.8028,4.5227,0;.6312,3.9088,0;3.47,-.9616,0;1.7945,5.0266,0; |
| Duplicates | ChEBI4786_p0;ChEBI59877_m1_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p0.sdf |