| DB00789_m1_p0 (887) |
| Formula | C14H20N3O10 |
| MW | 390.33 |
| InChIKey | QPCDCPDFJACHGM-VSVQFQGNNA-K |
| Entry_Date | 2023-09-01 |
| Net_Charge | -3 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 0 |
| Number_Bonds | 49 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -15.41 |
| logP | -2.6846 |
| PSA | 196.22 |
| MR | 86.959 |
| ABS | 0.11 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -392.85045 |
| PM7_Total_Energy_ev | -5501.48683 |
| PM7_Electronic_Energy_ev | -39731.3719 |
| PM7_Dipole_Debye | 13.03425 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -0.822 |
| PM7_LUMO_Energy_ev | 6.949 |
| PM7_COSMO_Area_square_ang | 400.87 |
| PM7_COSMO_Volue_cubic_ang | 450.29 |
| PM7_Electron_Affinity_ev | -6.949 |
| PM7_Ionization_Energy_ev | 0.822 |
| PM7_Energy_Gap_ev | 7.771 |
| PM7_Global_Hardness_ev | 3.8855 |
| PM7_Global_Softness_ev | 0.2573671342169605 |
| PM7_Chemical_Potential_ev | 3.0635 |
| PM7_Electronigativity_ev | -3.0635 |
| PM7_Back_Donation_Energy_ev | -0.971375 |
| PM7_Electrophilicity_ev | 1.2076994273581263 |
| OPENEYE_Name | 2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate |
| SMILES | C(=O)(CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O)[O-] |
| Canonical_SMILES | OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O |
| InChI | 1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3/fC14H20N3O10/h20,24H/q-3 |
| InChI_3D | 1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27) |
| AuxInfo | 1/1/N:13,14,11,12,8,6,9,7,10,3,1,4,2,5,17,15,16,20,23,18,21,24,26,19,22,25,27/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21,22,23,24,25,26,27)/gE:(2,3,4,5)/F:13,14,11,12,8,9,6,10,7,3,4,1,5,2,17,15,16,20,23,26,24,18,21,27,25,19,22/E:(1,2)(3,4)(6,8)(7,9)(11,13)(12,14)(16,17)(18,19)(20,24)(21,25)(22,23,26,27)/rA:47cCCCCCCCCCCCCCCNNNO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s9s11;s7s10s12;s8s13s14;s1;s2;s3;d1;d2;d3;d4;d5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s26;s27;/rC:;-4.5,-6.0622,0;-5,0,0;0,-3.4641,0;-7.5,-4.3301,0;-.5,-.866,0;-5,-5.1962,0;-4.5,-.866,0;-.5,-2.5981,0;-6.5,-4.3301,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;-.5,.866,0;-3.5,-6.0622,0;-6,0,0;1,0,0;-5,-6.9282,0;-4.5,.866,0;-.5,-4.3301,0;-8,-3.4641,0;1,-3.4641,0;-8,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-4.067,-.616,0;-4.933,-1.116,0;-.933,-2.8481,0;-.067,-2.3481,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-2,-1.2321,0;-2,-2.2321,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;1.25,-3.8971,0;-8.5,-5.1962,0; |
| Duplicates | DB00789_m1_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00789_m1_p0.sdf |