CompChem-Database: details for selected entry

CHEMBL5192826_p7 (2535270)

FormulaC43H74F3N2O30
MW1156.05
InChIKeyFWLMDOKTVAYJPG-WJDYZWCLNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms152
Number_Heavy_Atoms78
Number_Rings6
Number_Bonds157
Rotat_Bonds40
Unbranched_Chain7
Chiral_Centers30
ONatoms32
HB_Donor19
HB_Acceptor18
OpenEye_HB_Donors21
OpenEye_HB_Acceptors30
Lipinski_HB_Donors19
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-8.02
logP-11.5592
PSA511.41
MR236.059
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1266.66539
PM7_Total_Energy_ev-16900.98034
PM7_Electronic_Energy_ev-235261.57887
PM7_Dipole_Debye76.75308
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.655
PM7_LUMO_Energy_ev-3.93
PM7_COSMO_Area_square_ang939.54
PM7_COSMO_Volue_cubic_ang1279.38
PM7_Electron_Affinity_ev3.93
PM7_Ionization_Energy_ev10.655
PM7_Energy_Gap_ev6.725
PM7_Global_Hardness_ev3.3625
PM7_Global_Softness_ev0.29739776951672864
PM7_Chemical_Potential_ev-7.2925
PM7_Electronigativity_ev7.2925
PM7_Back_Donation_Energy_ev-0.840625
PM7_Electrophilicity_ev7.907889405204461
OPENEYE_Name5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypentylammonium
SMILESC(=O)(C(F)(F)F)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)OCCCCC[NH3+])O)O)O)O)CO)O)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O
Canonical_SMILES[NH3+]CCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C(F)(F)F)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O
InChI1/C43H73F3N2O30/c1-12-19(54)23(58)27(62)38(68-12)78-35-24(59)20(55)13(7-49)71-41(35)76-33-18(48-42(66)43(44,45)46)36(69-14(8-50)21(33)56)77-34-22(57)15(9-51)70-40(30(34)65)75-32-17(11-53)73-39(29(64)26(32)61)74-31-16(10-52)72-37(28(63)25(31)60)67-6-4-2-3-5-47/h12-41,49-65H,2-11,47H2,1H3,(H,48,66)/p+1/fC43H74F3N2O30/h47-48H/q+1
InChI_3D1S/C43H73F3N2O30/c1-12-19(54)23(58)27(62)38(68-12)78-35-24(59)20(55)13(7-49)71-41(35)76-33-18(48-42(66)43(44,45)46)36(69-14(8-50)21(33)56)77-34-22(57)15(9-51)70-40(30(34)65)75-32-17(11-53)73-39(29(64)26(32)61)74-31-16(10-52)72-37(28(63)25(31)60)67-6-4-2-3-5-47/h12-41,49-65H,2-11,47H2,1H3,(H,48,66)/p+1/t12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,39-,40+,41-/m0/s1
AuxInfo1/1/N:32,38,39,40,41,42,34,33,35,37,36,20,22,21,23,25,24,2,10,11,9,12,4,5,7,6,15,17,16,18,14,13,3,8,19,26,30,27,28,29,31,1,43,76,77,78,44,45,66,65,67,69,68,58,59,57,60,53,54,56,55,61,63,62,64,46,75,47,48,49,50,52,51,72,73,70,71,74/E:(44,45,46)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;;s3;s4;s5;s8;s6;s7;s4;s6;s7;s8;s5;s10;s9;s11;s12;s13;s14;s2;s15;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;;s38;s38;s39;s40;s1;s41;s1s2;d1;s20s27;s21s26;s23s29;s22s31;s24s28;s25s30;s4;s5;s6;s7;s9;s10;s11;s12;s15;s16;s17;s18;s33;s34;s35;s36;s37;s3s31;s8s26;s14s28;s13s29;s19s27;s30s42;s43;s43;s43;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s44;s45;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s44;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;2.8676,-8.0904,0;3.5708,-3.8052,0;-6.0847,4.9966,0;-7.832,9.1154,0;-4.3131,.8882,0;.8675,.4975,0;3.8541,-7.9264,0;4.2196,-3.0442,0;-5.1762,.3831,0;-6.9507,4.4966,0;-8.701,8.6205,0;2.2279,-7.3218,0;-6.0788,5.9966,0;-7.8203,10.1153,0;-4.3132,1.8882,0;2.5863,-3.6296,0;4.2044,-6.9842,0;.8675,1.5027,0;3.8804,-2.0979,0;-6.0482,.8831,0;-7.8198,5.0018,0;-9.5671,9.1307,0;-.8675,1.5027,0;2.5782,-6.3796,0;-6.9479,6.5018,0;-5.1852,2.3882,0;-8.6864,10.6256,0;2.2472,-2.6833,0;5.7121,-7.8726,0;1.4725,3.1448,0;5.6059,-1.8059,0;-7.7737,1.1752,0;-9.5435,5.3039,0;-11.289,9.443,0;-11.2183,13.7223,0;-11.8513,14.4964,0;-10.5853,12.9481,0;-12.4843,15.2706,0;-9.9524,12.1739,0;-1.1588,-2.8533,0;-13.1172,16.0448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;3.5682,-6.206,0;0,2.0104,0;-6.0571,1.8882,0;2.8925,-1.9127,0;-7.8228,6.0069,0;-9.5642,10.1359,0;1.3469,-8.9564,0;3.2251,-4.7435,0;-4.3601,5.2938,0;-6.1057,9.4024,0;2.5912,.7997,0;3.8386,-9.6763,0;5.3353,-4.3924,0;-4.0449,-.952,0;.7175,-6.4378,0;-5.4739,7.6387,0;-7.2058,11.7539,0;-3.7179,3.5338,0;1.8182,4.0831,0;6.5919,-1.639,0;-8.7597,1.3421,0;-10.5285,5.4766,0;-12.273,9.6214,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-7.5854,7.2722,0;-5.8272,3.1549,0;2.5811,-5.3796,0;-9.3194,11.3998,0;-.2184,-3.1935,0;-2.0991,-2.5131,0;-1.499,-3.7936,0;-1.36,.5838,0;-.321,-.3833,0;3.0349,-8.5616,0;4.0024,-4.0577,0;-5.9146,4.5264,0;-7.6647,8.6442,0;-4.1403,.419,0;1.0376,.0273,0;4.3458,-8.0171,0;4.6541,-2.7967,0;-5.4961,-.0012,0;-7.2729,4.1142,0;-9.0254,8.24,0;1.9046,-7.7032,0;-5.5868,5.9074,0;-7.3289,10.0232,0;-3.8207,1.8019,0;2.0936,-3.7145,0;4.5299,-6.6047,0;1.3597,1.4149,0;3.8848,-1.5979,0;-6.2169,.4125,0;-7.9912,4.5321,0;-9.7413,8.6621,0;-1.0404,1.9719,0;2.0862,-6.2903,0;-6.6246,6.8832,0;-4.8641,2.7716,0;-8.3609,11.0051,0;1.8134,-2.9321,0;5.4583,-8.3034,0;5.966,-7.4418,0;6.1429,-8.1264,0;1.0033,3.3177,0;1.9417,2.9719,0;5.6893,-2.2989,0;5.5224,-1.3129,0;-7.8571,.6822,0;-7.6903,1.6682,0;-9.6298,4.8114,0;-9.4572,5.7964,0;-11.3782,8.951,0;-11.1998,9.935,0;-10.8312,14.0388,0;-11.6054,13.4058,0;-12.2384,14.1799,0;-11.4642,14.8129,0;-10.1982,13.2646,0;-10.9724,12.6316,0;-12.8714,14.9541,0;-12.0972,15.5871,0;-9.5653,12.4904,0;-10.3394,11.8574,0;-13.5043,15.7283,0;-12.7302,16.3613,0;-1.9551,-1.2359,0;1.3439,-9.4564,0;3.545,-5.1278,0;-4.0402,4.9095,0;-5.7881,9.0163,0;2.9122,.4164,0;4.2694,-9.9301,0;5.8283,-4.309,0;-4.2136,-1.4227,0;.283,-6.6852,0;-4.9811,7.7236,0;-6.7125,11.8359,0;-3.2256,3.6216,0;1.4983,4.4674,0;6.9106,-2.0242,0;-9.0784,.9568,0;-10.8495,5.0933,0;-12.5962,9.24,0;-13.4337,16.4319,0;
DuplicatesCHEMBL5192826_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192826_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192826_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192826_p7.sdf