CompChem-Database: details for selected entry

ChEBI9210 (4166)

FormulaC59H96O29
MW1269.39
InChIKeyXFXHYKZIZSNVSQ-WVBGAEKVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms88
Number_Rings10
Number_Bonds193
Rotat_Bonds33
Unbranched_Chain2
Chiral_Centers35
ONatoms29
HB_Donor18
HB_Acceptor19
OpenEye_HB_Donors18
OpenEye_HB_Acceptors28
Lipinski_HB_Donors18
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-1.7
logP-5.0647
PSA473.51
MR294.925
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1255.48575
PM7_Total_Energy_ev-17105.66088
PM7_Electronic_Energy_ev-269449.51054
PM7_Dipole_Debye4.80852
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.092
PM7_LUMO_Energy_ev0.255
PM7_COSMO_Area_square_ang988.31
PM7_COSMO_Volue_cubic_ang1466.95
PM7_Electron_Affinity_ev-0.255
PM7_Ionization_Energy_ev9.092
PM7_Energy_Gap_ev9.347
PM7_Global_Hardness_ev4.6735
PM7_Global_Softness_ev0.21397239756071468
PM7_Chemical_Potential_ev-4.4185
PM7_Electronigativity_ev4.4185
PM7_Back_Donation_Energy_ev-1.168375
PM7_Electrophilicity_ev2.088706777575693
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{S},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-9-[(2~{S},3~{R},4~{S},5~{S})-3,5-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},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]oxy]-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(C(C(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)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)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/f/h77H
InChI_3D1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1
AuxInfo1/1/N:53,54,50,51,55,49,52,1,4,5,6,9,8,10,7,11,56,57,58,12,59,2,13,18,35,36,37,16,15,17,25,26,27,21,22,23,19,20,28,29,30,24,14,32,31,34,33,3,38,39,40,42,41,47,44,45,48,43,46,80,81,82,83,67,73,74,75,70,71,72,68,69,76,77,78,79,60,66,61,63,64,65,84,85,62,86,87,88/E:(1,2)(77,78)/F:53,54,50,51,55,49,52,1,4,5,6,9,8,10,7,11,56,57,58,12,59,2,13,18,35,36,37,16,15,17,25,26,27,21,22,23,19,20,28,29,30,24,14,32,31,34,33,3,38,39,40,42,41,47,44,45,48,43,46,80,81,82,83,67,73,74,75,70,71,72,68,69,76,77,78,79,66,60,61,63,64,65,84,85,62,86,87,88/E:(1,2)/rA:184cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s3;s4;s5;s6;s12;s14;s19;;;;s18;s21;s22;s23;s21;s22;s24;s20;s23;;s33;s25;s26;s27;s30;s28;s29;s31;s32;s2s7;s10s13s33;s9s15s16;s8s15s43;s11s34;s16s17;s43;s44;s45;s46;s47;s47;s48;s35;s36;s37;s48;d3;s12s38;s14s41;s35s39;s36s40;s37s42;s3;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;s34;s56;s57;s58;s59;s17s41;s24s39;s32s40;s31s42;s33s38;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s38;s39;s40;s41;s42;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;/rC:3.5853,7.1005,0;2.7012,6.593,0;-2.3652,12.9812,0;3.5871,8.1122,0;.9523,9.6606,0;3.6231,11.1608,0;.9475,6.6095,0;.9411,8.6369,0;3.6119,10.1417,0;.9392,5.5957,0;3.5603,5.0829,0;-.8675,1.5027,0;2.6951,5.5845,0;-.6362,13.2515,0;2.7144,8.6206,0;1.8427,10.1619,0;2.7432,11.6859,0;-.8675,.4975,0;-.9635,14.202,0;-.3052,14.9548,0;2.6377,-3.6084,0;1.6774,19.3324,0;5.1277,15.1777,0;;1.7746,-4.1135,0;2.5468,19.8266,0;5.1181,14.1778,0;2.6376,-2.6083,0;1.6649,18.3324,0;.8675,.4975,0;.677,14.7668,0;4.2695,15.6911,0;1.8182,4.0831,0;2.6866,3.5771,0;.9026,-3.6135,0;3.4125,19.3156,0;4.2413,13.6862,0;.8675,1.5027,0;1.7656,-2.1083,0;2.5306,17.8215,0;1.0042,13.8163,0;3.3928,15.1995,0;1.8279,7.1082,0;1.822,5.0862,0;2.7235,9.6392,0;1.8313,8.1191,0;3.5606,4.0815,0;1.851,11.1863,0;3.3351,6.219,0;2.6858,4.5824,0;1.8522,9.1483,0;.3129,7.2491,0;5.2839,4.3856,0;4.1591,2.4371,0;1.5198,12.1299,0;-.8229,-3.3215,0;5.1341,19.002,0;5.3519,12.3337,0;.1247,10.8993,0;-2.7255,12.0483,0;0,2.0104,0;.3493,13.0539,0;.8937,-2.6083,0;3.4088,18.3105,0;3.3742,14.1945,0;-2.993,13.7596,0;-1.4629,-1.1481,0;-2.0621,15.5641,0;.0523,15.8887,0;4.3605,-3.301,0;-.0491,19.0468,0;5.7485,16.8139,0;2.906,-5.4485,0;1.4323,21.1758,0;6.8446,14.4633,0;3.2329,-.9627,0;1.313,17.3964,0;2.5912,.7997,0;3.3283,2.8102,0;-1.8089,-3.1546,0;6.1179,18.8227,0;5.9865,11.5609,0;-.8618,10.7353,0;1.6366,13.0416,0;1.1236,-1.3417,0;3.1629,17.0468,0;2.4052,15.0421,0;1.2132,2.441,0;4.0178,6.8496,0;3.7596,8.5815,0;4.0793,8.0242,0;.459,9.5792,0;.7864,10.1323,0;3.8004,11.6284,0;4.1144,11.068,0;.4544,6.5267,0;.7803,7.0807,0;.7674,8.168,0;.4494,8.7278,0;4.1051,10.2234,0;3.7784,9.6702,0;.767,5.1264,0;.4473,5.6852,0;3.7318,5.5525,0;4.0527,4.9959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.2635,5.8368,0;-.647,12.7516,0;2.7116,8.1206,0;2.2782,10.4075,0;3.0699,12.0644,0;-1.36,.5838,0;-1.401,13.96,0;-.7335,15.2127,0;2.8106,-4.0775,0;1.5105,19.8037,0;5.6191,15.0852,0;-.321,-.3833,0;1.4547,-4.4978,0;2.8715,20.2068,0;5.2836,13.706,0;3.1301,-2.6947,0;1.1736,18.4249,0;1.0376,.0273,0;.6848,15.2667,0;4.5965,16.0694,0;1.3261,4.1719,0;2.3641,3.195,0;.7339,-4.0841,0;3.5871,19.7842,0;3.9166,13.3059,0;1.3597,1.4149,0;2.0866,-1.725,0;2.2048,17.4422,0;1.4411,14.0596,0;3.2286,15.6718,0;3.081,5.7883,0;3.5892,6.6496,0;3.7657,5.9649,0;2.9377,5.0143,0;2.4339,4.1505,0;3.1177,4.3305,0;2.0977,8.7127,0;1.6068,9.5839,0;1.4166,8.9028,0;.5615,6.8153,0;.0643,7.683,0;-.1209,7.0005,0;5.1971,4.878,0;5.3708,3.8932,0;5.7763,4.4725,0;4.6289,2.6081,0;3.6892,2.2661,0;4.3301,1.9672,0;1.048,11.9642,0;1.9916,12.2955,0;1.3542,12.6016,0;-.9063,-3.8145,0;-.7395,-2.8285,0;5.2238,19.4939,0;5.0445,18.5101,0;5.7383,12.651,0;4.9655,12.0164,0;.2067,10.4061,0;.0427,11.3925,0;-3.487,13.6824,0;-1.9551,-1.2359,0;-2.5561,15.4869,0;-.2627,16.2769,0;4.6827,-3.6834,0;-.3664,19.4332,0;6.242,16.8941,0;2.7373,-5.9192,0;1.6069,21.6443,0;7.1619,14.0769,0;3.7251,-.8749,0;.8197,17.3148,0;2.9122,.4164,0;3.1566,2.3406,0;-2.1276,-3.5399,0;6.4415,19.2039,0;6.4798,11.6425,0;-1.0374,10.2672,0;
DuplicatesChEBI9210
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9210.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9210.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9210.sdf