CHEMBL5199733_p7 (2542728) |
Formula | C25H52N5O14 |
MW | 646.71 |
InChIKey | OXRACLDREGUJEI-LWRYJYESNA-S |
Entry_Date | 2023-10-01 |
Net_Charge | 5 |
Number_Atoms | 96 |
Number_Heavy_Atoms | 44 |
Number_Rings | 5 |
Number_Bonds | 100 |
Rotat_Bonds | 15 |
Unbranched_Chain | 2 |
Chiral_Centers | 20 |
ONatoms | 19 |
HB_Donor | 12 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 22 |
OpenEye_HB_Acceptors | 14 |
Lipinski_HB_Donors | 12 |
Lipinski_HB_Acceptors | 19 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | -8.27 |
logP | -11.6491 |
PSA | 344.42 |
MR | 147.272 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 542.01455 |
PM7_Total_Energy_ev | -8787.33766 |
PM7_Electronic_Energy_ev | -98842.51402 |
PM7_Dipole_Debye | 15.57578 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -20.387 |
PM7_LUMO_Energy_ev | 0 |
PM7_COSMO_Area_square_ang | 569.09 |
PM7_COSMO_Volue_cubic_ang | 737.97 |
PM7_Electron_Affinity_ev | -1.147 |
PM7_Ionization_Energy_ev | -8.879 |
PM7_Energy_Gap_ev | 8.879 |
PM7_Global_Hardness_ev | 4.4395 |
PM7_Global_Softness_ev | 0.22525059128280212 |
PM7_Chemical_Potential_ev | -4.232 |
PM7_Electronigativity_ev | 4.232 |
PM7_Back_Donation_Energy_ev | -1.109875 |
PM7_Electrophilicity_ev | 2.0170992228854603 |
OPENEYE_Name | [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-azaniumyl-4,8-dihydroxy-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium |
SMILES | C1COC2C(C1O)OC(C(C2O)[NH3+])OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)C[NH3+])O)O)[NH3+])O)O)[NH3+])[NH3+] |
Canonical_SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1[NH3+])O)[NH3+] |
InChI | 1/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/fC25H52N5O14/h26-30H/q+5 |
InChI_3D | 1S/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1 |
AuxInfo | 1/1/N:1,3,2,24,25,4,5,10,19,20,7,6,11,16,14,13,18,12,9,17,8,15,22,21,23,30,26,27,29,28,41,35,36,39,38,37,40,31,33,34,42,32,44,43/F:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;;s8;s1s9;s4;s5;s6s8;s7;s11s12;s14;;s17;s16;s17;s6;s7;s18;s19;s20;s4;s5;s6;s7;s24;s3s8;s9s21;s19s22;s20s23;s10;s11;s13;s14;s16;s18;s25;s12s21;s15s23;s17s22;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s26;s27;s28;s29;s30;/rC:0,-1.0057,0;8.6565,-.387,0;;8.6637,-1.387,0;7.7898,.1118,0;3.4735,.0022,0;4.8045,-7.1695,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.7953,-1.8933,0;6.9214,-.3945,0;2.6012,.5067,0;4.5338,-8.1322,0;6.9198,-1.3997,0;3.5662,-8.3848,0;6.371,-4.9005,0;5.7232,-4.1367,0;2.8621,-7.6673,0;7.2951,-4.5187,0;3.4748,-1.0035,0;4.1005,-6.4521,0;6.2475,-3.2833,0;1.2802,-6.919,0;9.0174,-4.2083,0;10.3852,-1.0724,0;7.1445,.8757,0;4.0722,1.6466,0;6.3821,-7.9271,0;.3762,-6.4915,0;.8679,.5078,0;2.6038,-1.5046,0;3.1257,-6.6973,0;7.2236,-3.5209,0;1.5096,-2.2704,0;8.4429,-2.6553,0;1.9555,1.2703,0;4.6716,-9.8768,0;2.1243,-9.3764,0;4.3369,-3.0687,0;10.0015,-4.031,0;5.1981,-.699,0;6.5837,-2.3415,0;5.5453,-5.4647,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.826,.0834,0;9.1494,-.4712,0;-.4922,-.0878,0;-.1728,.4692,0;8.8372,-1.8559,0;8.1103,.4956,0;3.966,-.0843,0;5.0956,-6.763,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;7.4771,-2.279,0;6.7493,.0749,0;2.922,.8902,0;5.0314,-8.181,0;6.4272,-1.314,0;3.7741,-8.8395,0;6.6088,-5.3404,0;5.3781,-4.4984,0;2.5723,-8.0747,0;7.4357,-4.9985,0;3.6455,-1.4734,0;3.8952,-5.9962,0;5.7966,-3.0672,0;1.494,-6.4671,0;1.0664,-7.371,0;8.9287,-3.7163,0;9.1061,-4.7004,0;10.2953,-.5806,0;10.4751,-1.5643,0;6.7625,.5531,0;7.5264,1.1984,0;3.6023,1.8177,0;4.2432,2.1165,0;6.1656,-8.3778,0;6.5985,-7.4764,0;.59,-6.0395,0;.1624,-6.9434,0;1.338,-2.74,0;8.2748,-3.1263,0;2.1247,1.7408,0;5.123,-10.0919,0;2.1636,-9.8748,0;3.8746,-3.2591,0;10.1708,-3.5605,0;10.8771,-.9825,0;6.8218,1.2577,0;4.542,1.4756,0;6.8328,-8.1435,0;-.0758,-6.2777,0; |
Duplicates | CHEMBL5199733_p7;CHEMBL5201220_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.sdf |