| ChEBI30740_p7 (8918) |
| Formula | C14H22N2O10 |
| MW | 378.34 |
| InChIKey | DEFVIWRASFVYLL-MXWMYIAANA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 0 |
| Number_Bonds | 51 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 8 |
| Chiral_Centers | 0 |
| ONatoms | 12 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 10 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -11.39 |
| logP | -4.8722 |
| PSA | 176.54 |
| MR | 86.9766 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -449.05848 |
| PM7_Total_Energy_ev | -5344.02934 |
| PM7_Electronic_Energy_ev | -36673.79357 |
| PM7_Dipole_Debye | 2.15009 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -5.025 |
| PM7_LUMO_Energy_ev | 4.31 |
| PM7_COSMO_Area_square_ang | 407.32 |
| PM7_COSMO_Volue_cubic_ang | 441.69 |
| PM7_Electron_Affinity_ev | -4.31 |
| PM7_Ionization_Energy_ev | 5.025 |
| PM7_Energy_Gap_ev | 9.335 |
| PM7_Global_Hardness_ev | 4.6675 |
| PM7_Global_Softness_ev | 0.21424745581146223 |
| PM7_Chemical_Potential_ev | -0.3575 |
| PM7_Electronigativity_ev | 0.3575 |
| PM7_Back_Donation_Energy_ev | -1.166875 |
| PM7_Electrophilicity_ev | 0.013691081949651848 |
| OPENEYE_Name | 2-[2-[2-[2-[bis(carboxylatomethyl)ammonio]ethoxy]ethoxy]ethyl-(carboxylatomethyl)ammonio]acetate |
| SMILES | C(=O)(C[NH+](CC(=O)[O-])CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])[O-] |
| Canonical_SMILES | OC(=O)C[NH+](CC(=O)O)CCOCCOCC[NH+](CC(=O)O)CC(=O)O |
| InChI | 1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2/fC14H22N2O10/h15-16H/q-2 |
| InChI_3D | 1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+2 |
| AuxInfo | 1/1/N:9,10,11,12,13,14,5,6,7,8,1,2,3,4,15,16,17,21,18,22,19,23,20,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18,19,20,21,22,23,24)(25,26)/gE:(1,2,3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCN+N+OOOOO-O-O-O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9;s10;;s13;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11s13;s12s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-2.7321,-.7321,0;5.7942,-7.9641,0;8.5263,-7.2321,0;-.5,-.866,0;-1.866,-1.2321,0;6.2942,-7.0981,0;7.6603,-6.7321,0;-.134,-2.2321,0;5.9282,-5.7321,0;.7321,-2.7321,0;5.0622,-5.2321,0;2.4641,-3.7321,0;3.3301,-4.2321,0;-1,-1.7321,0;6.7942,-6.2321,0;1,0,0;-3.5981,-1.2321,0;6.2942,-8.8301,0;9.3923,-6.7321,0;-.5,.866,0;-2.7321,.2679,0;4.7942,-7.9641,0;8.5263,-8.2321,0;1.5981,-3.2321,0;4.1962,-4.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.116,-1.6651,0;-1.616,-.799,0;6.7272,-7.3481,0;5.8612,-6.8481,0;7.9103,-6.299,0;7.4103,-7.1651,0;.116,-1.799,0;-.384,-2.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;.4821,-3.1651,0;.9821,-2.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.0801,-4.6651,0;3.5801,-3.799,0;-1.25,-2.1651,0;7.0442,-5.799,0; |
| Duplicates | ChEBI30740_p7;ChEBI30741_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p7.sdf |