CompChem-Database: details for selected entry

DB11545 (9279)

FormulaC45H76O16
MW873.09
InChIKeyWINSLRIENGBHSH-SSTUQHAPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms61
Number_Rings7
Number_Bonds143
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers23
ONatoms16
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors15
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP5.16
logP4.0379
PSA210.52
MR221.09
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-780.68766
PM7_Total_Energy_ev-11280.51525
PM7_Electronic_Energy_ev-165877.50819
PM7_Dipole_Debye1.49241
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.961
PM7_LUMO_Energy_ev0.892
PM7_COSMO_Area_square_ang707.41
PM7_COSMO_Volue_cubic_ang1102.04
PM7_Electron_Affinity_ev-0.892
PM7_Ionization_Energy_ev8.961
PM7_Energy_Gap_ev9.853
PM7_Global_Hardness_ev4.9265
PM7_Global_Softness_ev0.20298386278290875
PM7_Chemical_Potential_ev-4.0345
PM7_Electronigativity_ev4.0345
PM7_Back_Donation_Energy_ev-1.231625
PM7_Electrophilicity_ev1.6520034760986502
OPENEYE_Name2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2,4-dihydroxy-6-[(1~{R})-1-[(2~{S},5~{R},7~{S},8~{R},9~{S})-7-hydroxy-2-[(2~{R},5~{S})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{S})-6-hydroxy-3,5,6-trimethyl-tetrahydropyran-2-yl]-3-[(2~{S},5~{S},6~{R})-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyl-tetrahydropyran-2-yl]acetic acid
SMILESC(=O)(CC1(C(C(C(C(O1)C(C2C(C(CC3(O2)CCC(O3)(C4CCC(O4)(C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)OC7CCC(C(O7)C)OC)C)C)O)C)C)OC)O)C)O)O
Canonical_SMILESCO[C@H]1CC[C@@H](O[C@@H]1C)O[C@H]1C[C@@H](O[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H]([C@@H]1O[C@](O)(CC(=O)O)[C@H]([C@@H]([C@H]1OC)O)C)C)C)[C@H]1O[C@](C)(O)[C@@H](C[C@@H]1C)C
InChI1/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/f/h47H
InChI_3D1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1
AuxInfo1/1/N:33,34,35,41,36,37,38,39,40,42,43,3,4,2,5,6,7,8,9,10,44,11,12,13,45,14,25,21,19,16,20,15,1,27,22,17,24,26,23,18,28,29,31,30,32,55,46,54,56,57,58,60,61,50,59,47,48,49,51,52,53/E:(47,48)/F:33,34,35,41,36,37,38,39,40,42,43,3,4,2,5,6,7,8,9,10,44,11,12,13,45,14,25,21,19,16,20,15,1,27,22,17,24,26,23,18,28,29,31,30,32,55,54,46,56,57,58,60,61,50,59,47,48,49,51,52,53/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;;s6;;;;s8;s8;;;s2;s9;s11s16;;s3;s9s18;s10s13;s14;s22;s13;s19;s23;s4;s6s15;s5s18;s7s10;s12;s14;s11;s12;s13;s14;s25;s28;s29;s31;;;;s1s32;s24s26s41;d1;s16s18;s15s29;s17s31;s25s27;s24s30;s26s32;s28s30;s1;s21;s22;s31;s32;s20s27;s19s42;s23s43;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s54;s55;s56;s57;s58;/rC:-2.4704,-6.9741,0;5.3174,-1.3099,0;6.746,3.3851,0;7.0926,2.4471,0;6.2716,-1.6141,0;3.57,.5074,0;2.6088,.8144,0;12.5481,.0501,0;9.1382,.3785,0;1.5163,.8746,0;11.8563,-.672,0;12.2742,1.0119,0;;.1303,-6.0584,0;5.3145,-.31,0;9.1412,-.6214,0;10.8807,-.4298,0;7.5979,-.1295,0;5.7613,3.5597,0;8.184,.6827,0;.5073,.8746,0;1.1303,-6.0499,0;1.628,-5.1826,0;.5073,-.869,0;5.1167,2.7884,0;1.1206,-4.3148,0;6.448,1.6758,0;3.575,-.5016,0;6.8578,-.802,0;2.0197,-.0049,0;11.2986,1.2541,0;-.3771,-5.1907,0;13.31,-1.6463,0;14.0148,1.1933,0;-1.3377,-1.1283,0;.447,-7.7795,0;4.2497,2.29,0;3.9474,-2.2115,0;8.1628,-1.9679,0;9.8507,2.2368,0;-.1706,-2.7671,0;3.3783,4.9322,0;3.1542,-3.89,0;-1.7092,-6.3256,0;.8139,-2.5919,0;-3.4127,-6.6391,0;8.1926,-.9391,0;6.2631,.0077,0;10.5969,.5344,0;5.4568,1.8425,0;1.5163,-.869,0;.1154,-4.3145,0;2.617,-.8182,0;-2.2894,-7.9576,0;-1.1364,1.4753,0;2.7774,-6.641,0;12.0119,2.8521,0;-1.1492,-4.5551,0;7.316,1.1792,0;4.2448,4.4331,0;2.3911,-4.5363,0;5.2158,-1.7995,0;4.82,-1.2596,0;6.7455,3.8851,0;7.2381,3.4734,0;7.5246,2.6988,0;7.4151,2.065,0;6.7056,-1.8624,0;6.0704,-2.0718,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;12.9975,.2693,0;12.8428,-.3538,0;9.2399,.8681,0;9.6357,.3281,0;1.4301,1.3671,0;1.9866,1.0444,0;11.6538,-1.1292,0;12.3091,1.5107,0;-.3831,.3213,0;-.3385,-6.2324,0;5.2071,.1783,0;9.2486,-1.1098,0;10.8473,-.9287,0;7.225,.2037,0;5.9323,4.0295,0;8.3852,1.1404,0;.5945,1.3669,0;1.0466,-6.5429,0;2.0122,-5.5026,0;.038,-1.0415,0;4.7953,3.1714,0;1.5898,-4.1422,0;6.2798,1.2049,0;13.5883,-1.2309,0;13.0316,-2.0616,0;13.7253,-1.9246,0;14.0666,.696,0;13.963,1.6906,0;14.5121,1.2451,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;.9388,-7.689,0;-.0447,-7.87,0;.5375,-8.2712,0;4.4989,1.8565,0;4.0006,2.7235,0;3.8162,2.0409,0;3.4588,-2.3179,0;4.4359,-2.1051,0;4.0538,-2.7001,0;8.4959,-1.5951,0;7.8296,-2.3408,0;8.5356,-2.3011,0;10.1314,2.6505,0;9.5699,1.8231,0;9.4369,2.5176,0;-.2582,-2.2749,0;-.083,-3.2594,0;-.6628,-2.8548,0;3.1288,4.4989,0;3.6279,5.3655,0;2.945,5.1818,0;3.4773,-4.2716,0;2.8311,-3.5085,0;3.5357,-3.5669,0;-2.0335,-5.945,0;-1.385,-6.7062,0;1.3062,-2.5043,0;-2.67,-8.2818,0;-1.2225,1.9679,0;2.8665,-7.133,0;11.7184,3.2569,0;-1.0671,-4.0619,0;
DuplicatesDB11545
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11545.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11545.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11545.sdf