CompChem-Database: details for selected entry

ChEBI188334_s0 (102679)

FormulaC48H74O20
MW971.1
InChIKeyQRMHDTDMGJTOJK-ARLBMBHWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds149
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers25
ONatoms20
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.76
logP-0.0241
PSA329.12
MR234.614
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-868.598
PM7_Total_Energy_ev-12800.8052
PM7_Electronic_Energy_ev-180492.53401
PM7_Dipole_Debye4.28275
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.517
PM7_LUMO_Energy_ev0.486
PM7_COSMO_Area_square_ang775.94
PM7_COSMO_Volue_cubic_ang1128.31
PM7_Electron_Affinity_ev-0.486
PM7_Ionization_Energy_ev9.517
PM7_Energy_Gap_ev10.003
PM7_Global_Hardness_ev5.0015
PM7_Global_Softness_ev0.19994001799460162
PM7_Chemical_Potential_ev-4.5155
PM7_Electronigativity_ev4.5155
PM7_Back_Donation_Energy_ev-1.250375
PM7_Electrophilicity_ev2.0383625162451264
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4-formyl-8-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)(C=O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@H]3CC=C3[C@@]2(C)C[C@H]([C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)/f/h59,61H
InChI_3D1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,39+,40+,41-,44-,45-,46+,47+,48-/m0/s1
AuxInfo1/1/N:41,46,47,44,43,45,42,1,6,7,8,11,10,12,9,13,14,48,3,30,2,15,31,18,17,20,19,25,26,22,23,27,28,21,24,16,29,4,32,33,34,5,40,38,36,39,35,37,65,49,57,61,62,59,60,63,64,58,50,55,51,56,53,54,66,67,52,68/E:(2,3)(59,60)(61,62)/F:41,46,47,44,43,45,42,1,6,7,8,11,10,12,9,13,14,48,3,30,2,15,31,18,17,20,19,25,26,22,23,27,28,21,24,16,29,4,32,33,34,5,40,38,36,39,35,37,65,49,57,61,62,59,60,63,64,58,55,50,56,51,53,54,66,67,52,68/E:(2,3)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;s7;s8;s9;;;s2s13;s4;s6;s7;s8;s14;s16;;;s21;s22;s23;s22;s23;s24;s25;s26;s27;s28;s29;s2s14;s3s18s19;s5s9s15s20;s11s17s18;s10s17s35;s12s13;s30;s35;s36;s38;s39;s40;s40;s31;d3;d4;d5;s16s34;s30s32;s31s33;s4;s5;s20;s21;s22;s23;s25;s26;s27;s28;s48;s19s34;s24s32;s29s33;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:-.8171,7.3458,0;-.1667,8.1185,0;2.8477,3.3814,0;-2.5903,1.1954,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;1.4974,8.7314,0;-.5185,9.0745,0;-.8675,1.5027,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;1.1419,9.6915,0;-.8675,.4975,0;2.1562,-3.0334,0;6.05,1.1072,0;;1.2931,-3.5385,0;6.0559,.1071,0;2.1561,-2.0333,0;5.1839,1.6071,0;.8675,.4975,0;.4211,-3.0385,0;5.1869,-.398,0;1.2841,-1.5333,0;4.3149,1.1019,0;.8675,1.5027,0;.8337,7.9439,0;2.206,4.1484,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;-1.3044,-2.7465,0;.1908,7.178,0;3.7229,5.0211,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;6.3183,-1.7331,0;3.8327,3.5537,0;-3.2346,1.9602,0;2.2395,11.039,0;0,2.0104,0;.4121,-2.0333,0;4.312,.0968,0;-2.9305,.2551,0;.9081,12.1469,0;2.8636,10.0049,0;-1.4629,-1.1481,0;3.1406,-2.8578,0;6.6453,2.7528,0;2.4245,-4.8735,0;7.7778,.4195,0;2.4962,-1.093,0;4.5396,2.3719,0;6.9649,-2.4959,0;1.2132,2.441,0;.642,-.7667,0;2.5912,.7997,0;-1.3093,7.4339,0;2.676,2.9118,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;1.8189,8.3485,0;1.9296,8.9827,0;-.0257,8.9902,0;-1.0404,1.9719,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;1.1391,10.1915,0;-1.36,.5838,0;2.329,-3.5025,0;6.5428,1.0223,0;-.321,-.3833,0;.9732,-3.9228,0;6.2288,-.362,0;2.6486,-2.1197,0;5.5049,1.9905,0;1.0376,.0273,0;.2524,-3.5091,0;4.8681,-.7833,0;1.6051,-1.15,0;4.1434,1.5716,0;1.3597,1.4149,0;-1.3878,-3.2395,0;-1.221,-2.2535,0;-1.7974,-2.663,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;3.4735,5.4545,0;3.9722,4.5877,0;4.1563,5.2704,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;6.6998,-1.4098,0;5.9369,-2.0563,0;-3.4227,.1673,0;1.2279,12.5312,0;3.1871,9.6237,0;-1.9551,-1.2359,0;3.4628,-3.2401,0;7.1375,2.8406,0;2.2558,-5.3442,0;8.1011,.038,0;2.1741,-.7106,0;4.0474,2.2841,0;7.4569,-2.4067,0;
DuplicatesChEBI188334_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188334_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188334_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188334_s0.sdf