| DB00225_m1_p0 (165) |
| Formula | C16H26N5O8 |
| MW | 416.41 |
| InChIKey | RZESKRXOCXWCFX-KIIGBNFVNA-K |
| Entry_Date | 2023-09-01 |
| Net_Charge | -3 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 57 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -9.98 |
| logP | -2.58 |
| PSA | 179.82 |
| MR | 99.0328 |
| ABS | 0.11 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -309.49488 |
| PM7_Total_Energy_ev | -5610.01684 |
| PM7_Electronic_Energy_ev | -45044.24772 |
| PM7_Dipole_Debye | 6.38612 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -1.125 |
| PM7_LUMO_Energy_ev | 7.443 |
| PM7_COSMO_Area_square_ang | 428.43 |
| PM7_COSMO_Volue_cubic_ang | 501.95 |
| PM7_Electron_Affinity_ev | -7.443 |
| PM7_Ionization_Energy_ev | 1.125 |
| PM7_Energy_Gap_ev | 8.568 |
| PM7_Global_Hardness_ev | 4.284 |
| PM7_Global_Softness_ev | 0.2334267040149393 |
| PM7_Chemical_Potential_ev | 3.159 |
| PM7_Electronigativity_ev | -3.159 |
| PM7_Back_Donation_Energy_ev | -1.071 |
| PM7_Electrophilicity_ev | 1.1647153361344538 |
| OPENEYE_Name | 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]amino]acetate |
| SMILES | C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-])NC |
| Canonical_SMILES | CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O |
| InChI | 1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p-3/fC16H26N5O8/h17-18H/q-3 |
| InChI_3D | 1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29) |
| AuxInfo | 1/1/N:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,25,26,24,29,22,27,23,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)(4,5)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCNNNNNO-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;s1s6;s2s7;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;0,1.7321,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1,.866,0;-3.25,-5.6292,0; |
| Duplicates | DB00225_m1_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p0.sdf |