CompChem-Database: details for selected entry

ChEBI9038 (4068)

FormulaC57H96O28
MW1229.37
InChIKeySUHZCFHVHYUSEP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms85
Number_Rings10
Number_Bonds190
Rotat_Bonds35
Unbranched_Chain2
Chiral_Centers37
ONatoms28
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors17
OpenEye_HB_Acceptors28
Lipinski_HB_Donors17
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-1.21
logP-5.1032
PSA445.44
MR286.177
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1257.38137
PM7_Total_Energy_ev-16566.44293
PM7_Electronic_Energy_ev-249125.85667
PM7_Dipole_Debye4.6583
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.909
PM7_LUMO_Energy_ev0.649
PM7_COSMO_Area_square_ang1038.14
PM7_COSMO_Volue_cubic_ang1454.98
PM7_Electron_Affinity_ev-0.649
PM7_Ionization_Energy_ev9.909
PM7_Energy_Gap_ev10.558
PM7_Global_Hardness_ev5.279
PM7_Global_Softness_ev0.18942981625307823
PM7_Chemical_Potential_ev-4.63
PM7_Electronigativity_ev4.63
PM7_Back_Donation_Energy_ev-1.31975
PM7_Electrophilicity_ev2.0303940140178063
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-6-[[(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-6-hydroxy-7,9,13-trimethyl-6-[(3~{S})-3-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-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}]icosan-16-yl]oxy]-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C(O4)(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@@](O3)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)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/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3
InChI_3D1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1
AuxInfo1/0/N:49,45,46,47,48,1,2,55,4,3,6,5,54,8,7,52,51,50,56,53,57,14,32,9,16,10,11,12,15,35,34,33,36,13,22,25,24,23,17,20,19,18,30,29,27,28,21,26,31,40,39,37,38,41,42,43,44,80,79,78,69,72,71,70,64,67,66,65,76,75,73,74,68,77,85,84,59,81,62,61,60,63,82,83,58/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s8;s2;s3s10;s7s10;;s13;s7s13;s4s8;;;;;;s17;s18;s19;s20;s21;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s6s9s11;s5s12s13;s14;s14;s32;s42;s43;;s33;s34;s35;s36;s44;s54;;s49s55s56;s15s44;s32s37;s33s38;s34s39;s35s40;s36s41;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;s44;s50;s51;s52;s16s41;s26s37;s31s38;s39s53;s40s56;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;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;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;/rC:2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;5.311,1.1991,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;-1.5217,-8.7594,0;-4.6723,-.1244,0;4.1108,-7.7118,0;8.3315,11.6773,0;-1.2403,-4.2941,0;-.5388,-8.9436,0;-5.3211,-.8854,0;4.7618,-6.9527,0;7.3324,11.7191,0;-.2563,-4.4726,0;-1.8591,-7.818,0;-3.6878,-.3,0;3.1268,-7.5333,0;8.8001,10.7938,0;-1.5832,-3.3547,0;.1133,-8.1787,0;-4.982,-1.8316,0;4.4254,-6.0055,0;6.7963,10.8688,0;.3914,-3.7039,0;-1.207,-7.0531,0;-3.3487,-1.2463,0;2.7905,-6.586,0;8.264,9.9435,0;-.9355,-2.586,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;1.225,-9.5302,0;.8686,.5076,0;5.1552,1.9352,0;6.6619,7.2171,0;-4.9975,-3.5816,0;4.4461,-4.2556,0;5.4088,9.8023,0;1.5109,-5.0489,0;7.2241,5.0528,0;7.4321,6.031,0;7.848,7.9872,0;7.6401,7.0091,0;6.86,2.3306,0;-.2174,-7.2295,0;-3.9941,-2.0169,0;3.4381,-5.8173,0;7.2594,9.9767,0;.055,-2.7566,0;-3.2472,-9.0514,0;-4.0672,1.5177,0;3.5009,-9.3521,0;9.9975,12.2131,0;-2.964,-4.5963,0;-1.1534,-10.5821,0;-6.4367,.4629,0;5.8735,-8.3043,0;7.7064,13.4287,0;-2.9747,-6.4697,0;-2.7023,-.1303,0;2.1408,-7.7001,0;10.097,9.6189,0;7.8547,3.2364,0;-5.0064,-4.5815,0;4.4579,-3.2557,0;4.6159,9.1929,0;-.5953,-1.6456,0;-.8613,-6.1147,0;-2.7067,-2.013,0;2.1507,-5.8174,0;8.056,8.9654,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;-1.5262,-9.2594,0;-5.1038,.1282,0;4.5415,-7.9657,0;8.2644,12.1728,0;-1.2417,-4.7941,0;-.108,-9.1974,0;-5.7556,-1.1328,0;5.197,-6.7066,0;6.8697,11.9087,0;.176,-4.7239,0;-2.2936,-8.0654,0;-3.6863,.1999,0;3.1238,-8.0333,0;9.1947,11.1009,0;-2.0162,-3.6047,0;.5493,-7.9338,0;-5.475,-1.9151,0;4.9187,-5.9235,0;6.4267,11.2056,0;.8258,-3.4564,0;-1.6385,-6.8005,0;-2.9149,-.9976,0;2.356,-6.8335,0;8.7272,9.7553,0;-1.3685,-2.336,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;.8388,-9.8479,0;1.6112,-9.2126,0;1.5426,-9.9164,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;6.7659,7.7061,0;6.558,6.728,0;6.1729,7.3211,0;-5.4975,-3.5771,0;-4.4975,-3.586,0;4.9461,-4.2615,0;3.9462,-4.2497,0;5.1041,10.1988,0;5.7135,9.4059,0;1.1267,-5.3687,0;1.8952,-4.729,0;6.7351,5.1568,0;7.7132,4.9489,0;7.9212,5.927,0;6.943,6.135,0;8.3371,7.8833,0;7.359,8.0912,0;8.1291,6.9051,0;-3.4214,-9.5201,0;-4.3871,1.902,0;3.8196,-9.7374,0;10.1029,12.7018,0;-3.1355,-5.0659,0;-.8358,-10.9683,0;-6.9297,.3795,0;6.3667,-8.2223,0;7.3368,13.7654,0;-3.4677,-6.5531,0;-2.5294,.3388,0;1.8221,-7.3149,0;10.573,9.772,0;8.058,2.7796,0;-5.4416,-4.8277,0;4.8939,-3.0108,0;4.1538,9.3839,0;
DuplicatesChEBI9038
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9038.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9038.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9038.sdf