CompChem-Database: details for selected entry

ChEBI8901 (3993)

FormulaC54H87O26S
MW1184.33
InChIKeyZUXZMGHPLSOYHC-DCBJWWLXNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms169
Number_Heavy_Atoms81
Number_Rings9
Number_Bonds177
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers28
ONatoms26
HB_Donor14
HB_Acceptor17
OpenEye_HB_Donors13
OpenEye_HB_Acceptors24
Lipinski_HB_Donors13
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-1.23
logP-1.1274
PSA425.88
MR276.236
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1206.78649
PM7_Total_Energy_ev-15664.48695
PM7_Electronic_Energy_ev-259885.53527
PM7_Dipole_Debye46.98528
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.96
PM7_LUMO_Energy_ev1.799
PM7_COSMO_Area_square_ang825.07
PM7_COSMO_Volue_cubic_ang1360.81
PM7_Electron_Affinity_ev-1.799
PM7_Ionization_Energy_ev5.96
PM7_Energy_Gap_ev7.759
PM7_Global_Hardness_ev3.8795
PM7_Global_Softness_ev0.2577651759247326
PM7_Chemical_Potential_ev-2.0805
PM7_Electronigativity_ev2.0805
PM7_Back_Donation_Energy_ev-0.969875
PM7_Electrophilicity_ev0.5578657365639902
OPENEYE_Name[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxycarbonyl-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl] sulfate
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OS(=O)(=O)[O-])C)C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/fC54H87O26S/q-1
InChI_3D1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1
AuxInfo1/1/N:47,48,49,50,45,44,46,1,4,5,6,11,10,12,7,9,8,13,51,52,54,53,2,14,30,33,32,31,16,15,17,24,25,23,22,20,19,18,21,28,27,26,29,36,35,34,37,3,42,43,40,38,41,39,74,75,69,70,68,67,65,64,63,66,73,72,71,56,55,57,58,79,80,61,62,60,59,77,76,78,81/E:(1,2)(3,4)(69,70,71)/F:m/E:m/CRV:81.6/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;;s18;s19;s20;s21;s18;s19;s20;s21;s24;s22;s23;s25;s26;s27;s28;s29;s2s7;s3s8s9s14;s11s15s16;s10s15s38;s12s13;s16s17;s38;s40;s41;s42;s42;s43;s43;s30;s33;s31;s32;;d3;;;s31s34;s32s35;s30s36;s33s37;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s51;s52;s3s34;s29s35;s17;s36s54;s37s53;s55d57d58s78;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;/rC:2.8826,6.9351,0;2.5387,5.9854,0;.5734,3.2096,0;3.8782,7.1145,0;5.8326,4.7807,0;6.8528,7.6309,0;2.8403,4.2378,0;1.8311,4.0655,0;.1691,4.6764,0;4.8338,4.6073,0;5.8677,7.4513,0;-.4822,5.4647,0;.8815,6.5959,0;1.5349,5.8119,0;4.5359,6.3356,0;6.1758,5.7405,0;7.5056,6.8614,0;;-3.2528,-2.6841,0;-7.0773,-7.7523,0;-6.2943,.8339,0;-.8675,.4975,0;-4.1129,-3.1942,0;-7.9521,-7.2676,0;-6.3031,1.8339,0;.8675,.4975,0;-3.2587,-1.6841,0;-6.2173,-7.242,0;-5.4268,.3365,0;-7.9669,-6.2625,0;-.8675,1.5027,0;-4.9878,-2.6994,0;-5.4356,2.3417,0;.8675,1.5027,0;-4.1337,-1.1892,0;-6.2321,-6.2369,0;-4.5592,.8443,0;3.1902,5.2064,0;1.1784,4.8517,0;5.5292,6.5102,0;4.1854,5.3841,0;-.1232,6.4245,0;7.1633,5.9164,0;3.532,6.1462,0;5.1872,5.5705,0;3.5865,3.7398,0;-1.8442,6.7417,0;-.1116,8.1744,0;8.8872,5.6153,0;7.1663,4.1664,0;-8.5961,-4.6296,0;-4.324,3.6932,0;-2.5903,1.1954,0;-5.5685,-4.3502,0;9.9042,9.7439,0;-.412,3.0398,0;10.0333,8.3356,0;8.4959,9.6149,0;0,2.0104,0;-5.0027,-1.6944,0;-7.107,-5.7421,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-1.5318,-2.3666,0;-5.9341,-9.0772,0;-6.8848,-.8135,0;-1.2077,-.4429,0;-2.9736,-4.5226,0;-8.5231,-8.9219,0;-8.0241,1.5166,0;2.5912,.7997,0;-2.9241,-.7417,0;-4.4982,-6.9144,0;-8.9557,-3.6964,0;-3.6887,4.4656,0;1.2132,2.441,0;-4.7802,-.4263,0;8.625,8.2066,0;-5.9003,-5.2936,0;-3.5748,1.0198,0;9.2646,8.9752,0;2.5601,7.3172,0;3.7055,7.5837,0;4.3103,7.3659,0;6.3252,4.6953,0;5.8327,4.2807,0;6.6791,8.0997,0;7.2844,7.8833,0;3.3327,4.1509,0;2.8389,3.7378,0;1.9996,3.5947,0;1.3968,3.8178,0;.3381,4.2059,0;-.2654,4.429,0;5.0035,4.137,0;4.4001,4.3584,0;5.3749,7.5359,0;5.8651,7.9513,0;-.8067,5.0843,0;-.9131,5.7183,0;.7127,7.0666,0;1.3155,6.8441,0;1.8544,5.4273,0;4.7063,6.8057,0;6.3463,6.2105,0;7.9393,6.6126,0;-.321,-.3833,0;-3.0771,-3.1522,0;-7.3927,-8.1403,0;-6.7873,.9174,0;-1.36,.5838,0;-4.4305,-3.5804,0;-8.4458,-7.1886,0;-6.4774,2.3026,0;1.0376,.0273,0;-2.7657,-1.7675,0;-6.0403,-7.7096,0;-5.7467,-.0478,0;-8.4578,-6.3576,0;-1.0404,1.9719,0;-5.4813,-2.6189,0;-5.76,2.7221,0;1.3597,1.4149,0;-3.8149,-.804,0;-5.7387,-6.3174,0;-4.3864,.3751,0;3.0621,6.3171,0;4.0019,5.9753,0;3.7029,6.6161,0;5.657,5.3995,0;4.7173,5.7415,0;5.0162,5.1007,0;4.0563,3.5686,0;3.1167,3.9109,0;3.4153,3.27,0;-1.9349,6.25,0;-1.7536,7.2334,0;-2.3359,6.8323,0;-.6116,8.1777,0;.3884,8.1711,0;-.1083,8.6744,0;8.9732,6.1079,0;8.8012,5.1228,0;9.3797,5.5293,0;7.6663,4.1673,0;6.6663,4.1656,0;7.1671,3.6664,0;-9.0627,-4.8093,0;-8.1296,-4.4498,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.0968,-4.5161,0;-6.0402,-4.1843,0;.9521,-1.8113,0;-1.2074,-2.7471,0;-6.0986,-9.5494,0;-7.3767,-.9027,0;-.8856,-.8253,0;-3.1395,-4.9943,0;-9.014,-9.0169,0;-8.3485,1.897,0;2.9122,.4164,0;-3.2485,-.3612,0;-4.1716,-7.2929,0;-9.4496,-3.6188,0;-3.8644,4.9337,0;
DuplicatesChEBI8901
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8901.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8901.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8901.sdf