CompChem-Database: details for selected entry

ChEBI2938 (924)

FormulaC57H92O28
MW1225.34
InChIKeyNMIRRCSMDCNCKV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms85
Number_Rings11
Number_Bonds187
Rotat_Bonds31
Unbranched_Chain2
Chiral_Centers36
ONatoms28
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors28
Lipinski_HB_Donors16
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-2.34
logP-5.0226
PSA434.44
MR283.55
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1228.88742
PM7_Total_Energy_ev-16511.82351
PM7_Electronic_Energy_ev-238195.6196
PM7_Dipole_Debye5.24901
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.211
PM7_LUMO_Energy_ev0.371
PM7_COSMO_Area_square_ang1041.46
PM7_COSMO_Volue_cubic_ang1414.35
PM7_Electron_Affinity_ev-0.371
PM7_Ionization_Energy_ev9.211
PM7_Energy_Gap_ev9.582
PM7_Global_Hardness_ev4.791
PM7_Global_Softness_ev0.2087246921310791
PM7_Chemical_Potential_ev-4.42
PM7_Electronigativity_ev4.42
PM7_Back_Donation_Energy_ev-1.19775
PM7_Electrophilicity_ev2.038864537674807
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-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-4-hydroxy-6-(hydroxymethyl)-2-[(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethyl-5'-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydrofuran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(O6)(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3
InChI_3D1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,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:48,49,52,50,51,1,3,6,5,7,8,10,9,4,11,54,53,55,56,57,16,34,2,18,12,13,14,17,36,35,37,38,15,24,26,25,27,19,21,20,31,29,30,22,32,28,23,33,42,39,40,41,43,47,44,45,46,78,77,79,80,69,71,70,72,65,67,66,75,73,74,68,76,85,59,81,62,60,61,63,83,82,84,58,64/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s9;;s3;s5s12;s11s12;;s15;s11s15;s4s6;;;;;;s19;s20;s21;s23;s22;s19;s20;s21;s23;s22;s24;s25;s26;s27;s28;s29;s30;s32;s31;s33;s2s7s13;s8s14s15;s9s16;s10;s16;s34;s44;s45;s47;s35;s36;s37;s38;s47;s17s46;s34s39;s35s40;s37s41;s36s42;s38s43;s46s47;s19;s20;s21;s22;s24;s25;s26;s27;s29;s30;s31;s32;s53;s54;s55;s56;s18s43;s23s40;s28s41;s33s39;s42s57;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s42;s43;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;/rC:5.6169,-.0275,0;5.2813,.9146,0;6.6005,-.2079,0;4.2977,1.095,0;7.561,2.2573,0;4.6103,2.7986,0;5.5939,2.6182,0;8.5446,2.0769,0;11.9488,.899,0;12.8734,.518,0;8.7562,-.4784,0;7.2485,.5537,0;6.913,1.4957,0;8.2321,.3732,0;9.8047,.7538,0;10.7767,.9891,0;9.7281,-.2432,0;3.9622,2.037,0;;-4.3897,8.6986,0;18.2463,-.0318,0;1.8241,5.0831,0;.0527,9.1917,0;-.8675,.4975,0;-4.3985,9.6986,0;18.0518,.9491,0;.9158,9.6967,0;2.6902,5.5831,0;.8675,.4975,0;-3.5222,8.2012,0;17.4978,-.695,0;.0527,8.1916,0;1.8182,4.0831,0;-.8675,1.5027,0;-3.5309,10.2063,0;17.0992,1.2701,0;1.7878,9.1966,0;3.5592,5.0779,0;.8675,1.5027,0;-2.6546,8.7089,0;.9247,7.6916,0;16.5453,-.3741,0;2.6872,3.578,0;5.9294,1.6762,0;8.8802,1.1348,0;11.3007,.1374,0;12.7967,-.4791,0;10.4411,1.9311,0;-1.4725,3.1448,0;4.9458,1.8566,0;7.8966,1.3153,0;12.9291,-1.4703,0;-2.4192,11.5579,0;15.7363,2.3678,0;3.5133,8.9045,0;5.2829,4.7757,0;14.546,-.4301,0;10.6527,-.6242,0;0,2.0104,0;-2.6546,9.714,0;1.7967,8.1915,0;16.3411,.6101,0;3.5622,4.0728,0;11.8248,-.7143,0;1.1236,-1.3417,0;-4.9802,7.0512,0;19.159,-1.525,0;.0995,4.786,0;-1.4629,-1.1481,0;-6.1195,9.3813,0;19.8014,.9879,0;-.2155,11.0318,0;2.5912,.7997,0;-2.3907,6.8661,0;16.6611,-2.232,0;-.5427,6.546,0;-1.784,12.3302,0;14.9575,2.995,0;4.4992,8.7376,0;6.2679,4.603,0;3.3247,2.8075,0;-1.6701,8.8844,0;1.5667,6.9248,0;1.2132,2.441,0;15.5456,-.4021,0;5.2928,-.4083,0;6.4262,-.6766,0;7.0317,-.4609,0;3.8048,1.0116,0;4.2943,.595,0;7.7353,2.726,0;7.1298,2.5103,0;4.7845,3.2673,0;4.179,3.0516,0;6.0869,2.7016,0;5.5973,3.1182,0;9.0376,2.1603,0;8.5481,2.5769,0;12.1866,1.3388,0;11.5362,1.1814,0;13.3652,.4278,0;13.0145,.9976,0;8.3053,-.6945,0;8.9239,-.9495,0;6.7567,.6439,0;6.7452,1.9667,0;7.9496,-.0393,0;10.1855,.4298,0;11.2276,1.2051,0;9.6898,-.7417,0;3.5275,1.79,0;-.321,-.3833,0;-4.8827,8.7821,0;18.7121,.15,0;1.654,5.5533,0;-.1201,9.6608,0;-1.36,.5838,0;-4.5727,10.1673,0;18.1273,1.4434,0;1.2357,10.081,0;3.0123,5.9655,0;1.0376,.0273,0;-3.8421,7.8169,0;17.8891,-1.0064,0;-.4398,8.278,0;1.3262,4.1724,0;-1.3597,1.4149,0;-3.8553,10.5868,0;17.3396,1.7085,0;1.9565,9.6673,0;3.7307,5.5476,0;1.3597,1.4149,0;-2.4818,8.2397,0;.6036,7.3082,0;16.4713,-.8686,0;2.364,3.1965,0;9.9701,1.7633,0;10.9122,2.0989,0;10.2734,2.4021,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.036,2.3484,0;4.8556,1.3648,0;4.454,1.9468,0;7.8063,.8235,0;7.9868,1.8071,0;7.4048,1.4055,0;12.4335,-1.5365,0;13.4247,-1.4041,0;12.9952,-1.9659,0;-2.8054,11.8755,0;-2.0331,11.2402,0;16.0499,2.7572,0;15.4227,1.9783,0;3.5967,9.3975,0;3.4298,8.4115,0;5.3693,5.2682,0;5.1966,4.2832,0;14.56,-.9299,0;14.532,.0697,0;.9521,-1.8113,0;-5.4721,6.962,0;19.6588,-1.5124,0;-.2204,5.1703,0;-1.9551,-1.2359,0;-6.4438,9.7618,0;20.0418,1.4263,0;-.0468,11.5025,0;2.9122,.4164,0;-2.5594,6.3955,0;16.9218,-2.6586,0;-1.0349,6.4582,0;-1.9596,12.7983,0;15.0343,3.489,0;4.818,9.1228,0;6.5889,4.9864,0;
DuplicatesChEBI2938
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2938.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2938.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2938.sdf