CompChem-Database: details for selected entry

ChEBI2936 (922)

FormulaC54H80O20
MW1049.21
InChIKeyRTMPAEPNXWUCGZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms74
Number_Rings10
Number_Bonds163
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers27
ONatoms20
HB_Donor10
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors19
Lipinski_HB_Donors10
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP2.88
logP0.4771
PSA313.58
MR257.709
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-829.84004
PM7_Total_Energy_ev-13617.67988
PM7_Electronic_Energy_ev-193732.75854
PM7_Dipole_Debye7.93594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.804
PM7_LUMO_Energy_ev-0.694
PM7_COSMO_Area_square_ang890.51
PM7_COSMO_Volue_cubic_ang1246.56
PM7_Electron_Affinity_ev0.694
PM7_Ionization_Energy_ev9.804
PM7_Energy_Gap_ev9.11
PM7_Global_Hardness_ev4.555
PM7_Global_Softness_ev0.21953896816684962
PM7_Chemical_Potential_ev-5.249
PM7_Electronigativity_ev5.249
PM7_Back_Donation_Energy_ev-1.13875
PM7_Electrophilicity_ev3.0243689352360046
OPENEYE_Name[(1~{S},3~{R},5~{R},6~{R},9~{S},11~{R},14~{R},15~{S},17~{S},18~{S},20~{S},21~{R},23~{R})-21-formyl-17-hydroxy-9-[(2~{S},3~{R},4~{S},5~{S})-4-hydroxy-3,5-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.0^{1,3}.0^{5,14}.0^{6,11}.0^{18,23}]tricosan-20-yl] benzoate
SMILESc1ccc(cc1)C(=O)OC2CC3(C(CC2(C=O)C)C45C(O4)CC6C7(CCC(C(C7CCC6(C5(CC3O)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3
InChI_3D1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
AuxInfo1/0/N:51,52,46,47,49,48,50,1,2,3,4,5,9,10,12,11,13,14,16,15,53,54,17,7,6,34,35,25,18,19,20,24,22,21,23,29,30,26,27,28,31,32,33,8,36,37,38,45,39,40,42,41,43,44,69,70,55,61,65,66,62,63,64,67,68,56,57,59,60,73,71,72,74,58/E:(1,2)(9,10)(11,12)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s9;s10;;;;;;s9;s13;s14;s13;s10;s15;s16;s17;s25;;;s27;s28;s27;s28;s26;s29;s30;s31;s32;s33;s7s14s23;s12s18s19;s11s19;s15s20s24;s16s41;s20s21s43;s18s22;s39;s40;s41;s42;s43;s45;s45;s34;s35;d7;d8;s17s38;s21s44;s34s36;s35s37;s24;s26;s27;s28;s29;s30;s31;s32;s53;s54;s8s23;s22s38;s25s36;s33s37;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:.1176,16.8468,0;.7596,16.0801,0;-.8684,16.6799,0;.4121,15.1369,0;-1.2159,15.7367,0;-.5774,14.9604,0;1.8204,11.731,0;-.9231,14.022,0;-.4883,5.3792,0;2.464,4.8466,0;-.8267,6.3202,0;2.1257,5.7877,0;1.449,7.6697,0;.4341,10.4928,0;-1.5342,10.8479,0;-1.5033,8.2023,0;-.8675,1.5027,0;.4958,5.2017,0;.8032,6.9062,0;-.2117,9.7293,0;1.1107,8.6108,0;1.8182,4.0831,0;-.8884,11.6114,0;-1.8416,9.1433,0;-.8675,.4975,0;;-2.6617,-3.5962,0;5.3113,.9776,0;-3.5321,-3.1038,0;5.3172,-.0224,0;-1.7972,-3.0937,0;4.4452,1.4776,0;.8675,.4975,0;-3.538,-2.0987,0;4.4481,-.5276,0;-1.8031,-2.0885,0;3.5762,.9724,0;.8675,1.5027,0;.0958,11.4339,0;1.1416,5.9652,0;-.1809,7.0837,0;-1.1958,9.9068,0;-.5192,8.0248,0;.1266,8.7883,0;.8341,4.2607,0;.0997,12.4339,0;1.4799,5.0242,0;.4649,7.8473,0;-2.918,10.2175,0;-.8575,8.9658,0;-.8905,3.9636,0;.8302,3.2607,0;-4.1527,-.4601,0;3.3325,-1.8759,0;2.4601,10.9624,0;-1.9086,13.8523,0;0,2.0104,0;.7724,9.5518,0;-2.6735,-1.5859,0;3.5732,-.0327,0;-3.3606,8.2743,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;5.9065,2.6233,0;-4.1178,-4.7529,0;7.0391,.2899,0;-.0753,-2.7813,0;3.8009,2.2424,0;-4.5039,.4762,0;2.695,-2.6463,0;-.2834,13.2535,0;1.2132,2.441,0;-1.4629,-1.1481,0;2.5912,.7997,0;.2905,17.316,0;1.2522,16.1657,0;-1.1877,17.0646,0;.7331,14.7535,0;-1.7089,15.6533,0;1.9932,12.2001,0;-.9811,5.2943,0;-.4903,4.8792,0;2.7839,4.4624,0;2.898,5.0949,0;-1.1465,6.7045,0;-1.2607,6.0719,0;2.6184,5.8726,0;2.1277,6.2877,0;1.7689,7.2855,0;1.883,7.918,0;.754,10.1085,0;.8681,10.7411,0;-1.854,11.2322,0;-1.9681,10.5996,0;-1.996,8.1174,0;-1.5053,7.7023,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.3266,5.6722,0;.4804,6.5245,0;-.3809,10.1998,0;1.5812,8.7799,0;2.2502,3.8314,0;-1.3204,11.8631,0;-2.1615,9.5276,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;5.804,.8927,0;-4.0251,-3.0204,0;5.49,-.4915,0;-1.6243,-3.5628,0;4.7662,1.8609,0;1.0376,.0273,0;-4.0297,-2.1893,0;4.7714,-.909,0;-1.3103,-2.1734,0;3.4047,1.4421,0;1.3597,1.4149,0;-.4003,12.4358,0;.5997,12.4319,0;.1017,12.9338,0;1.0094,4.855,0;1.9504,5.1933,0;1.6491,4.5537,0;.8467,7.5244,0;.0832,8.1702,0;.7878,8.229,0;-2.8293,10.7096,0;-3.0068,9.7254,0;-3.4101,10.3063,0;-1.328,8.7966,0;-1.0267,9.4363,0;-.387,9.135,0;-.9754,4.4563,0;-.8056,3.4708,0;-1.3832,3.8787,0;.3302,3.2626,0;.8282,2.7607,0;1.3302,3.2587,0;-4.6208,-.6357,0;-3.6845,-.2845,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-3.7926,8.526,0;.9521,-1.8113,0;-1.699,-5.402,0;6.3988,2.7111,0;-4.6095,-4.8436,0;7.3623,-.0915,0;.248,-3.1628,0;3.971,2.7125,0;-4.9971,.5582,0;2.8693,-3.115,0;
DuplicatesChEBI2936
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2936.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2936.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2936.sdf