CHEMBL5199733_p0 (2542727) |
Formula | C25H47N5O14 |
MW | 641.67 |
InChIKey | OXRACLDREGUJEI-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 91 |
Number_Heavy_Atoms | 44 |
Number_Rings | 5 |
Number_Bonds | 95 |
Rotat_Bonds | 15 |
Unbranched_Chain | 2 |
Chiral_Centers | 20 |
ONatoms | 19 |
HB_Donor | 12 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 17 |
OpenEye_HB_Acceptors | 19 |
Lipinski_HB_Donors | 12 |
Lipinski_HB_Acceptors | 19 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | -7.93 |
logP | -4.5636 |
PSA | 336.32 |
MR | 140.984 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -580.52009 |
PM7_Total_Energy_ev | -8769.50349 |
PM7_Electronic_Energy_ev | -98835.82884 |
PM7_Dipole_Debye | 6.00902 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.611 |
PM7_LUMO_Energy_ev | 1.147 |
PM7_COSMO_Area_square_ang | 545.05 |
PM7_COSMO_Volue_cubic_ang | 737.16 |
PM7_Electron_Affinity_ev | -1.147 |
PM7_Ionization_Energy_ev | 9.611 |
PM7_Energy_Gap_ev | 10.758 |
PM7_Global_Hardness_ev | 5.379 |
PM7_Global_Softness_ev | 0.18590816136828406 |
PM7_Chemical_Potential_ev | -4.232 |
PM7_Electronigativity_ev | 4.232 |
PM7_Back_Donation_Energy_ev | -1.34475 |
PM7_Electrophilicity_ev | 1.6647912251347834 |
OPENEYE_Name | (2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-amino-2-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-4,8-diol |
SMILES | C1COC2C(C1O)OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N |
Canonical_SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1N)O)N |
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 |
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/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1 |
AuxInfo | 1/0/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/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,-1.0057,0;7.918,-.5175,0;;7.9252,-1.5175,0;7.0512,-.0187,0;3.4735,.0022,0;4.1245,-8.7614,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.0568,-2.0238,0;6.1829,-.525,0;2.6012,.5067,0;3.7245,-9.678,0;6.1812,-1.5302,0;4.3136,-10.4861,0;4.1373,-5.2938,0;5.1223,-5.1126,0;5.3128,-10.3766,0;3.6638,-4.4131,0;3.4748,-1.0035,0;5.1237,-8.6519,0;5.2569,-4.1201,0;7.0111,-10.799,0;2.2196,-5.4014,0;9.6466,-1.2029,0;6.4059,.7452,0;4.0722,1.6466,0;2.4238,-8.349,0;7.9815,-11.0404,0;.8679,.5078,0;2.6038,-1.5046,0;5.723,-9.4589,0;4.3509,-3.686,0;1.5096,-2.2704,0;8.19,-3.3573,0;1.9555,1.2703,0;2.5133,-10.9411,0;4.8019,-12.1666,0;6.8716,-5.1637,0;1.3943,-5.9661,0;5.1981,-.699,0;5.593,-3.1783,0;4.6305,-6.9728,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.0874,-.0471,0;8.4108,-.6017,0;-.4922,-.0878,0;-.1728,.4692,0;8.0986,-1.9864,0;7.3717,.3651,0;3.966,-.0843,0;4.1567,-8.2625,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;6.7386,-2.4095,0;6.0108,-.0556,0;2.922,.8902,0;3.3085,-9.4006,0;5.6886,-1.4445,0;3.8648,-10.7064,0;3.6748,-5.4836,0;5.1605,-5.6112,0;5.2792,-10.8754,0;3.339,-4.0329,0;3.6455,-1.4734,0;5.5713,-8.4289,0;5.7427,-4.2384,0;7.1318,-10.3138,0;6.8904,-11.2842,0;1.9372,-4.9888,0;2.5019,-5.814,0;9.8147,-.732,0;9.9704,-1.5839,0;5.9138,.6568,0;6.5753,1.2156,0;3.7508,2.0297,0;4.5646,1.7334,0;2.2829,-7.8692,0;2.0788,-8.7109,0;8.3286,-10.6805,0;8.1196,-11.5209,0;1.338,-2.74,0;8.022,-3.8283,0;2.1247,1.7408,0;2.0277,-10.8218,0;4.4558,-12.5275,0;7.1088,-5.6038,0;.9434,-5.75,0; |
Duplicates | CHEMBL5199733_p0;CHEMBL5201220_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p0.sdf |