| ChEBI50675_s0_p7 (14480) |
| Formula | C12H26N2O9 |
| MW | 342.35 |
| InChIKey | QLTSDROPCWIKKY-GCSCNNTPNA-P |
| Entry_Date | 2023-11-01 |
| Net_Charge | 2 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| ONatoms | 11 |
| HB_Donor | 8 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 12 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.55 |
| logP | -6.898 |
| PSA | 204.35 |
| MR | 73.726 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -37.22303 |
| PM7_Total_Energy_ev | -4839.4607 |
| PM7_Electronic_Energy_ev | -37791.58103 |
| PM7_Dipole_Debye | 5.64953 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -16.039 |
| PM7_LUMO_Energy_ev | -6.323 |
| PM7_COSMO_Area_square_ang | 329.87 |
| PM7_COSMO_Volue_cubic_ang | 387.61 |
| PM7_Electron_Affinity_ev | 6.323 |
| PM7_Ionization_Energy_ev | 16.039 |
| PM7_Energy_Gap_ev | 9.716 |
| PM7_Global_Hardness_ev | 4.858 |
| PM7_Global_Softness_ev | 0.20584602717167558 |
| PM7_Chemical_Potential_ev | -11.181 |
| PM7_Electronigativity_ev | 11.181 |
| PM7_Back_Donation_Energy_ev | -1.2145 |
| PM7_Electrophilicity_ev | 12.866895944833265 |
| OPENEYE_Name | [(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azaniumyl-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium |
| SMILES | C1(C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)[NH3+])O)[NH3+] |
| Canonical_SMILES | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] |
| InChI | 1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/fC12H26N2O9/h13-14H/q+2 |
| InChI_3D | 1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 |
| AuxInfo | 1/1/N:11,12,7,8,1,2,5,4,3,6,9,10,13,14,21,22,19,18,17,20,16,15,23/F:m/rA:49cCCCCCCCCCCCCN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s6;s1;s2;s7;s8;s1;s2;s7s10;s8s9;s3;s4;s5;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s13;s14;/rC:-.8675,.4975,0;4.312,.0967,0;;5.178,-.4033,0;6.047,.0916,0;.8675,.4975,0;6.0499,1.0968,0;.8675,1.5027,0;-.8675,1.5027,0;4.3149,1.1019,0;6.6597,2.7372,0;1.4725,3.1448,0;-1.4629,-1.1481,0;3.7118,-1.5471,0;5.1839,1.6071,0;0,2.0104,0;.642,-.7667,0;6.2976,-1.7483,0;7.7715,.3888,0;-2.5903,1.1954,0;7.0082,3.6745,0;1.8182,4.0831,0;2.5912,.7997,0;-1.36,.5838,0;3.8197,.1845,0;-.321,-.3833,0;4.8559,-.7857,0;6.2157,-.379,0;1.0376,.0273,0;6.5419,1.0076,0;1.3597,1.4149,0;-1.0404,1.9719,0;4.1434,1.5716,0;6.1911,2.9114,0;7.1284,2.5629,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;4.1815,-1.7186,0;3.2421,-1.3756,0;.4706,-1.2363,0;6.1248,-2.2174,0;8.0914,.0045,0;-2.9125,1.5778,0;6.6894,4.0597,0;1.4983,4.4674,0;-1.933,-.978,0;3.5403,-2.0168,0; |
| Duplicates | ChEBI50675_s0_p7;ChEBI50676_p7;ChEBI50677_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p7.sdf |