CompChem-Database: details for selected entry

ChEBI192177 (105831)

FormulaC47H70O21
MW971.06
InChIKeyJYRSMGIIEWZYRJ-IBJZGUBMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds145
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers21
ONatoms21
HB_Donor10
HB_Acceptor14
OpenEye_HB_Donors10
OpenEye_HB_Acceptors17
Lipinski_HB_Donors10
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.15
logP0.6437
PSA335.19
MR230.378
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-901.96952
PM7_Total_Energy_ev-12919.53867
PM7_Electronic_Energy_ev-173180.93124
PM7_Dipole_Debye4.55523
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.306
PM7_LUMO_Energy_ev-0.038
PM7_COSMO_Area_square_ang819.82
PM7_COSMO_Volue_cubic_ang1120.99
PM7_Electron_Affinity_ev0.038
PM7_Ionization_Energy_ev9.306
PM7_Energy_Gap_ev9.268
PM7_Global_Hardness_ev4.634
PM7_Global_Softness_ev0.21579628830384118
PM7_Chemical_Potential_ev-4.672
PM7_Electronigativity_ev4.672
PM7_Back_Donation_Energy_ev-1.1585
PM7_Electrophilicity_ev2.3551558049201553
OPENEYE_Name(2~{S},3~{R},4~{a}~{S},5~{S},7~{R},8~{R},8~{a}~{R})-7-[[(3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4~{a},5,7,8,8~{a}-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](C(=O)O)[C@@H]5[C@@H]([C@H]4O)O[C@@H]([C@](O5)(O)C(=O)O)OCC(=O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/f/h50,56,58H
InChI_3D1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
AuxInfo1/1/N:42,43,40,44,39,41,1,7,8,9,14,13,15,10,12,11,16,46,45,47,2,17,28,20,19,23,6,26,25,27,24,22,21,18,3,30,29,5,4,31,37,35,38,32,36,33,34,64,65,51,58,61,60,62,59,48,56,50,57,49,63,68,55,67,52,53,66,54/E:(1,2)(50,51)(56,57)(58,59)/F:42,43,40,44,39,41,1,7,8,9,14,13,15,10,12,11,16,46,45,47,2,17,28,20,19,23,6,26,25,27,24,22,21,18,3,30,29,5,4,31,37,35,38,32,36,33,34,64,65,58,51,61,60,62,59,56,48,57,50,49,63,68,55,67,52,53,66,54/E:(1,2)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s10;;s8;s9;s12;;s2s16;s3;s7;s8;s18;s21;s9;s22;;s25;s25;s26;s24;s27;;s2s10;s4s11s12s17;s5s31;s14s19s20;s13s19s32;s15s16;s20s23;s32;s35;s36;s37;s37;s38;s6;s28;s38;d3;d4;d5;d6;s18s29;s22s31;s21s34;s28s30;s3;s5;s6;s24;s25;s26;s27;s34;s46;s47;s4s30;s23s29;s31s45;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:1.7663,5.8387,0;2.4137,6.614,0;3.2461,-2.271,0;3.8225,9.7095,0;-.5954,-2.6513,0;-1.0369,2.8151,0;2.1126,4.8882,0;5.113,4.3746,0;3.1641,2.0581,0;4.0755,7.2333,0;3.7162,8.192,0;2.3516,9.3203,0;4.76,5.3249,0;2.8233,2.9997,0;1.3426,9.4862,0;1.0518,7.7384,0;2.0583,7.5686,0;2.6038,-1.5046,0;3.1167,4.7121,0;4.4566,3.5948,0;1.7371,-1.0057,0;1.7358,0,0;4.1577,1.8815,0;2.6012,.5067,0;6.3069,11.821,0;5.4403,12.32,0;6.3138,10.821,0;4.5718,11.8139,0;3.4735,.0022,0;5.4453,10.3149,0;;3.4148,6.4433,0;2.7083,8.36,0;0,-1.0057,0;3.466,3.7659,0;3.7623,5.494,0;.6941,8.6928,0;4.8018,2.6531,0;2.7749,5.6748,0;4.1057,4.5346,0;4.8815,6.8394,0;-.4465,10.02,0;-.812,7.8017,0;5.9299,1.3152,0;-.6913,1.8767,0;3.9698,13.4572,0;6.3153,3.5316,0;2.9036,-3.2105,0;3.473,10.6465,0;-1.5799,-2.8268,0;-.3971,3.5836,0;3.4748,-1.0035,0;.8679,.5078,0;.8679,-1.5035,0;4.5699,10.8088,0;4.231,-2.098,0;.0488,-3.4161,0;-2.0224,2.9849,0;1.4712,1.843,0;8.0318,11.5258,0;6.5623,13.663,0;6.9206,9.1796,0;-1.7237,-.7034,0;3.6259,14.3961,0;7.1801,4.0336,0;4.8087,9.5437,0;3.8156,.9419,0;-.3456,.9384,0;1.2738,5.9249,0;1.6202,4.8011,0;2.1129,4.3882,0;5.4349,3.992,0;5.545,4.6263,0;2.6716,1.9721,0;3.1634,1.5581,0;4.3985,6.8516,0;4.5067,7.4862,0;4.2078,8.2834,0;3.7116,8.692,0;2.8433,9.4112,0;2.3466,9.8203,0;5.2518,5.415,0;4.7566,5.8249,0;2.5021,3.3828,0;2.39,2.7502,0;1.5079,9.9581,0;.9065,9.7308,0;.5602,7.6473,0;1.0559,7.2384,0;2.5514,7.4862,0;2.2825,-1.8877,0;2.7964,4.3282,0;4.1363,3.2109,0;1.3044,-.7552,0;2.1697,-.2484,0;4.591,1.6321,0;2.922,.8902,0;6.4764,12.2914,0;5.1177,12.7021,0;6.8057,10.9108,0;4.0794,11.7271,0;3.966,-.0843,0;5.769,9.9338,0;-.4922,-.0878,0;2.3907,5.9948,0;2.4549,5.2906,0;3.1591,5.3549,0;3.7213,4.8544,0;4.49,4.2147,0;4.4255,4.9189,0;5.2659,6.5196,0;4.4971,7.1591,0;5.2012,7.2238,0;-.0673,10.3459,0;-.8257,9.6941,0;-.7724,10.3992,0;-1.0666,8.232,0;-.5574,7.3714,0;-1.2423,7.5471,0;5.5477,.9929,0;6.3121,1.6375,0;6.2522,.933,0;-.2221,2.0496,0;-1.1605,1.7039,0;4.4393,13.6291,0;3.5003,13.2852,0;6.5663,3.0992,0;6.0643,3.964,0;4.5522,-2.4812,0;-.1213,-3.8863,0;-2.1952,3.4541,0;.9791,1.7543,0;8.3513,11.9104,0;6.3903,14.1325,0;7.4134,9.0952,0;-2.0447,-1.0868,0;3.9465,14.7798,0;7.6137,3.7846,0;
DuplicatesChEBI192177
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192177.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192177.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192177.sdf