CompChem-Database: details for selected entry

ChEBI187713_s0 (102117)

FormulaC45H76O21
MW953.08
InChIKeyUTRJXEOCVQXSFY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds149
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers29
ONatoms21
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors21
Lipinski_HB_Donors14
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP-1.74
logP-3.8376
PSA347.83
MR224.895
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-920.22044
PM7_Total_Energy_ev-12754.25328
PM7_Electronic_Energy_ev-167496.24589
PM7_Dipole_Debye10.47323
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.644
PM7_LUMO_Energy_ev0.493
PM7_COSMO_Area_square_ang814.53
PM7_COSMO_Volue_cubic_ang1119.95
PM7_Electron_Affinity_ev-0.493
PM7_Ionization_Energy_ev9.644
PM7_Energy_Gap_ev10.137
PM7_Global_Hardness_ev5.0685
PM7_Global_Softness_ev0.19729703067968826
PM7_Chemical_Potential_ev-4.5755
PM7_Electronigativity_ev4.5755
PM7_Back_Donation_Energy_ev-1.267125
PM7_Electrophilicity_ev2.065226423004834
OPENEYE_Name(1~{R},2~{S},4~{S},6~{R},7~{R},8~{S},9~{S},12~{R},13~{S},15~{R},16~{S},18~{R},19~{S})-16-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-6-[(3~{S})-3-methyl-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,15,19-triol
SMILESC1CC2(C(CC3C2C(C(O3)(CCC(C)COC4C(C(C(C(O4)CO)O)O)O)O)C)C5C1C6(CC(C(CC6C(C5)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2C[C@H]3[C@@H](O)C[C@@H]4[C@H]([C@@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@H]2[C@H]([C@@](O3)(O)CC[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI1/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3
InChI_3D1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+/m0/s1
AuxInfo1/0/N:38,35,36,37,43,1,2,42,4,3,5,6,40,39,41,44,45,12,9,7,8,10,14,16,15,13,27,26,28,11,21,20,18,17,19,24,23,25,22,31,30,29,32,33,34,62,61,63,50,51,56,55,53,52,54,58,57,59,60,66,64,48,47,49,65,46/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s3;s4s7s8;s5;;s11;s3s11;s4s10;s5;s6s15;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s25;s24;s2s8s11;s6s7s10;s12;s12;s32;s33;;s26;s27;s28;s34;s42;;s38s43s44;s13s34;s26s29;s27s31;s28s30;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s34;s39;s40;s41;s15s30;s22s29;s31s44;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5136,0;2.6012,1.5124,0;4.3477,1.5085,0;3.4759,1.0071,0;1.7371,0,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;2.6038,-.4989,0;;0,1.0111,0;-4.4347,-7.7056,0;14.5586,2.8271,0;-1.7941,-4.0938,0;-5.3079,-7.2183,0;14.4958,3.8252,0;-2.6646,-3.6014,0;-3.5731,-7.1979,0;13.7289,2.2688,0;-.9296,-3.5912,0;-5.3198,-6.2132,0;13.5942,4.2695,0;-2.6705,-2.5962,0;-3.5849,-6.1928,0;-.9355,-2.586,0;12.8273,2.7132,0;4.3442,2.5202,0;1.7358,1.0056,0;6.8602,3.3411,0;5.0333,4.1534,0;3.4788,2.0192,0;.8686,.5076,0;9.9484,4.0216,0;-5.944,-4.5783,0;12.3886,5.538,0;-3.2851,-.9577,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;6.86,2.3306,0;-4.4583,-5.6953,0;12.7553,3.7157,0;-1.806,-2.0834,0;3.728,-1.8401,0;-1.7233,.7065,0;-3.2954,-9.034,0;15.2655,1.2262,0;-.6627,-5.4288,0;-5.8839,-8.8708,0;16.2351,3.6318,0;-1.853,-6.8755,0;12.6959,.8563,0;.7923,-3.2788,0;7.2241,5.0528,0;-6.3007,-3.6441,0;11.6997,6.2629,0;-3.6364,-.0214,0;-.5953,-1.6456,0;-3.2502,-5.2505,0;11.8327,2.8178,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.547,1.897,0;1.1907,1.8955,0;2.6027,1.0124,0;4.4004,1.0113,0;3.0427,.7574,0;2.1698,.2506,0;5.8053,2.8359,0;6.1027,4.1101,0;6.194,1.6149,0;2.2826,-.882,0;-.4925,.0863,0;-.1714,1.4808,0;-4.7512,-8.0927,0;15.0444,2.9456,0;-2.1129,-4.479,0;-5.8014,-7.1378,0;14.6361,4.3051,0;-3.1576,-3.5179,0;-3.3974,-7.6661,0;14.0755,1.9084,0;-.7567,-4.0603,0;-5.8109,-6.3068,0;13.8905,4.6722,0;-3.1622,-2.6869,0;-3.0916,-6.2748,0;-.4428,-2.6709,0;12.6884,2.2328,0;4.7833,3.7204,0;5.2834,4.5864,0;4.6003,4.4034,0;3.2283,2.4519,0;3.7293,1.5865,0;3.0461,1.7687,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;10.4456,3.9693,0;9.4511,4.074,0;10.0007,4.5189,0;-6.4111,-4.7567,0;-5.4769,-4.4,0;12.751,5.8824,0;12.0262,5.1936,0;-3.7533,-1.1333,0;-2.817,-.7821,0;7.907,3.7337,0;7.8024,2.7392,0;8.7969,2.6345,0;8.9015,3.629,0;10.7859,2.4252,0;10.8906,3.4197,0;9.7914,2.5299,0;3.5567,-2.3098,0;-2.0448,1.0894,0;-3.4613,-9.5056,0;15.7626,1.1724,0;-.8314,-5.8995,0;-6.3751,-8.9644,0;16.5314,4.0345,0;-1.5275,-7.255,0;12.8979,.3989,0;1.1156,-3.6602,0;7.6997,5.2073,0;-6.7944,-3.565,0;11.8414,6.7424,0;-4.1296,.0606,0;
DuplicatesChEBI187713_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187713_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187713_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187713_s0.sdf