| ChEBI8294_s0_p0 (3714) |
| Formula | C15H23N3O10 |
| MW | 405.36 |
| InChIKey | PDMYLTCOWSWSJC-DAMNFJTENA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 0 |
| Number_Bonds | 50 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 13 |
| HB_Donor | 7 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -7.14 |
| logP | -0.5556 |
| PSA | 233.42 |
| MR | 90.017 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -459.83992 |
| PM7_Total_Energy_ev | -5667.31436 |
| PM7_Electronic_Energy_ev | -44541.3024 |
| PM7_Dipole_Debye | 4.61127 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.162 |
| PM7_LUMO_Energy_ev | 0.104 |
| PM7_COSMO_Area_square_ang | 388.51 |
| PM7_COSMO_Volue_cubic_ang | 468.39 |
| PM7_Electron_Affinity_ev | -0.104 |
| PM7_Ionization_Energy_ev | 10.162 |
| PM7_Energy_Gap_ev | 10.266 |
| PM7_Global_Hardness_ev | 5.133 |
| PM7_Global_Softness_ev | 0.1948178453146308 |
| PM7_Chemical_Potential_ev | -5.029 |
| PM7_Electronigativity_ev | 5.029 |
| PM7_Back_Donation_Energy_ev | -1.28325 |
| PM7_Electrophilicity_ev | 2.4635535749074617 |
| OPENEYE_Name | (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid |
| SMILES | C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O |
| Canonical_SMILES | O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| InChI | 1/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/f/h17-18,21,23,25,27H |
| InChI_3D | 1S/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t7-,8-,9-/m0/s1 |
| AuxInfo | 1/1/N:10,11,12,7,8,9,13,14,15,1,2,3,4,5,6,16,17,18,19,20,21,25,22,26,23,27,24,28/E:(21,22)(23,24)(25,26)(27,28)/F:10,11,12,7,8,9,13,14,15,1,2,3,4,5,6,16,17,18,19,20,25,21,26,22,27,23,28,24/rA:51cCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s4s10;s5s11;s6s12;s13;s1s14;s2s15;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s25;s26;s27;s28;/rC:;1.5,4.3301,0;4.5,7.7942,0;-.634,-3.0981,0;-.866,2.2321,0;3.866,4.6962,0;-.5,-.866,0;1,3.4641,0;4,6.9282,0;-1,-1.7321,0;.5,2.5981,0;3.5,6.0622,0;-1.5,-2.5981,0;0,1.7321,0;3,5.1962,0;-2,-3.4641,0;-.5,.866,0;2.5,4.3301,0;1,0,0;1,5.1962,0;5.5,7.7942,0;-.634,-4.0981,0;-1.7321,1.7321,0;3.866,3.6962,0;4,8.6603,0;.2321,-2.5981,0;-.866,3.2321,0;4.7321,5.1962,0;-.067,-1.116,0;-.933,-.616,0;.567,3.7141,0;1.433,3.2141,0;4.433,6.6782,0;3.567,7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;3.933,5.8122,0;3.067,6.3122,0;-1.933,-2.3481,0;.433,1.4821,0;2.567,5.4462,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;2.75,3.8971,0;4.25,9.0933,0;.6651,-2.8481,0;-1.299,3.4821,0;5.1651,4.9462,0; |
| Duplicates | ChEBI8294_s0_p0;ChEBI177461_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p0.sdf |