CompChem-Database: details for selected entry

ChEBI2856 (867)

FormulaC48H78O18
MW943.13
InChIKeyMHCDFIFLMYBWIV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds151
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers23
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.64
logP0.1405
PSA294.98
MR233.394
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-801.70277
PM7_Total_Energy_ev-12264.38666
PM7_Electronic_Energy_ev-166556.88678
PM7_Dipole_Debye6.08105
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.91
PM7_LUMO_Energy_ev0.743
PM7_COSMO_Area_square_ang820.07
PM7_COSMO_Volue_cubic_ang1138.05
PM7_Electron_Affinity_ev-0.743
PM7_Ionization_Energy_ev8.91
PM7_Energy_Gap_ev9.653
PM7_Global_Hardness_ev4.8265
PM7_Global_Softness_ev0.20718947477468144
PM7_Chemical_Potential_ev-4.0835
PM7_Electronigativity_ev4.0835
PM7_Back_Donation_Energy_ev-1.206625
PM7_Electrophilicity_ev1.727439371179944
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI1/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3
InChI_3D1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1
AuxInfo1/0/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,47,46,48,2,14,28,27,29,16,15,17,22,21,23,19,18,25,24,26,20,31,30,32,3,37,38,35,33,36,34,62,61,63,56,55,57,54,53,59,58,60,49,51,50,52,65,66,64/E:(1,2)(3,4)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;;;;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s14;s11s15s16;s10s15s33;s12s13;s16s17;s33;s35;s36;s37;s37;s38;s38;s27;s28;s29;d3;s27s30;s28s31;s29s32;s18;s19;s21;s22;s23;s24;s25;s26;s46;s47;s48;s3s30;s17s32;s20s31;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/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;;9.3057,14.384,0;10.5847,10.1013,0;-.8675,.4975,0;10.288,14.5714,0;11.2359,9.3423,0;.8675,.4975,0;8.9713,13.4416,0;9.6008,9.9225,0;-.8675,1.5027,0;10.9426,13.8085,0;10.8997,8.395,0;.8675,1.5027,0;9.6259,12.6787,0;9.2646,8.9752,0;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;-2.5903,1.1954,0;12.4711,12.9562,0;10.9206,6.6451,0;-.412,3.0398,0;0,2.0104,0;10.6149,12.8583,0;9.9123,8.2066,0;1.1236,-1.3417,0;7.5793,14.6706,0;-1.4629,-1.1481,0;9.6683,16.2079,0;12.3473,10.694,0;2.5912,.7997,0;7.86,12.0898,0;7.8753,10.2142,0;-3.5748,1.0198,0;13.3445,12.4692,0;10.9326,5.6452,0;1.2132,2.441,0;8.625,8.2066,0;9.9745,11.7414,0;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;9.2997,14.884,0;11.0154,10.3552,0;-1.36,.5838,0;10.718,14.8265,0;11.6711,9.0962,0;1.0376,.0273,0;8.5361,13.6876,0;9.5977,10.4225,0;-1.0404,1.9719,0;11.259,14.1957,0;11.3929,8.3131,0;1.3597,1.4149,0;9.1952,12.4248,0;8.8301,9.2226,0;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;-2.5025,.7032,0;-2.6781,1.6877,0;12.7146,13.3929,0;12.2276,12.5195,0;11.4206,6.6511,0;10.4207,6.6391,0;.9521,-1.8113,0;7.4036,15.1387,0;-1.9551,-1.2359,0;9.9847,16.5951,0;12.8406,10.6121,0;2.9122,.4164,0;7.3667,12.1716,0;7.7009,10.6829,0;-3.7449,.5497,0;13.7737,12.7257,0;11.3686,5.4004,0;
DuplicatesChEBI2856
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2856.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2856.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2856.sdf