CompChem-Database: details for selected entry

ChEBI186226_s0 (100773)

FormulaC47H76O18
MW929.11
InChIKeyDFFIGKBKMNZWMC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds149
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors18
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.01
logP-0.0333
PSA276.14
MR227.877
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-789.94895
PM7_Total_Energy_ev-12114.04965
PM7_Electronic_Energy_ev-170222.56837
PM7_Dipole_Debye4.64512
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.213
PM7_LUMO_Energy_ev0.882
PM7_COSMO_Area_square_ang768.82
PM7_COSMO_Volue_cubic_ang1104.45
PM7_Electron_Affinity_ev-0.882
PM7_Ionization_Energy_ev9.213
PM7_Energy_Gap_ev10.095
PM7_Global_Hardness_ev5.0475
PM7_Global_Softness_ev0.1981178801386825
PM7_Chemical_Potential_ev-4.1655
PM7_Electronigativity_ev4.1655
PM7_Back_Donation_Energy_ev-1.261875
PM7_Electrophilicity_ev1.7188103268945023
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S})-5-hydroxy-2-[[(1~{R},2~{R},5~{S},7~{R},10~{S},11~{S},14~{R},15~{S},16~{S},18~{R},20~{R})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)59-20-46)62-41-37(64-40-35(56)33(54)31(52)26(17-49)61-40)36(24(50)18-58-41)63-39-34(55)32(53)30(51)25(16-48)60-39/h14,22-41,48-57H,8-13,15-20H2,1-7H3
InChI_3D1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)59-20-46)62-41-37(64-40-35(56)33(54)31(52)26(17-49)61-40)36(24(50)18-58-41)63-39-34(55)32(53)30(51)25(16-48)60-39/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24-,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,43+,44+,45-,46+,47+/m0/s1
AuxInfo1/0/N:39,40,43,44,41,42,45,3,4,5,6,8,7,1,9,46,47,11,10,12,2,13,14,19,28,29,16,15,18,23,24,20,21,25,26,22,27,17,30,31,32,36,34,35,37,33,38,61,62,53,56,57,54,55,58,59,60,48,49,51,52,63,64,65,50/E:(1,2)(3,4)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;;s1s9;s3;s4;s5;s14;s6;s11;;;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26;s27;s10s12s14;s8s15s16;s7s15s33;s16s18;s9s17;s10s17;s2;s2;s34;s35;s36;s36;s37;s28;s29;s11s32;s12s38;s13s38;s28s30;s29s31;s19;s20;s21;s23;s24;s25;s26;s37;s46;s47;s18s32;s22s30;s27s31;s1;s3;s3;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;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:.5769,11.7865,0;.305,12.7488,0;-.7785,7.321,0;-.4402,6.38,0;2.5122,5.8474,0;.5748,3.5569,0;2.1739,6.7885,0;.2365,4.4979,0;-1.0211,10.6351,0;1.3244,8.7881,0;-.8675,1.5027,0;1.4972,8.6705,0;-.1206,11.0699,0;-.1327,8.0845,0;.544,6.2025,0;1.8664,5.0839,0;-.2679,9.0753,0;1.5589,3.3794,0;-.8675,.4975,0;2.6377,-3.6084,0;6.05,1.1072,0;;1.7746,-4.1135,0;6.0559,.1071,0;2.6376,-2.6083,0;5.1839,1.6071,0;.8675,.4975,0;.9026,-3.6135,0;5.1869,-.398,0;1.7656,-2.1083,0;4.3149,1.1019,0;.8675,1.5027,0;.8514,7.907,0;.8823,5.2614,0;1.1898,6.966,0;2.2047,4.1429,0;-1.0948,9.6378,0;.6326,9.5102,0;1.0025,13.4654,0;-.6643,12.9946,0;1.2206,4.3204,0;.2056,7.1435,0;2.8445,3.3743,0;3.7237,5.0119,0;-2.7911,10.0678,0;-.8229,-3.3215,0;6.3183,-1.7331,0;0,2.0104,0;1.1589,9.6116,0;.7062,10.5075,0;.8937,-2.6083,0;4.312,.0968,0;-1.4629,-1.1481,0;4.3605,-3.301,0;6.6453,2.7528,0;2.906,-5.4485,0;7.7778,.4195,0;2.9778,-1.668,0;4.5396,2.3719,0;-1.5051,8.7259,0;-1.8089,-3.1546,0;6.9649,-2.4959,0;1.2132,2.441,0;1.1236,-1.3417,0;2.5912,.7997,0;1.0616,11.6636,0;-1.0984,7.7053,0;-1.2125,7.0727,0;-.9329,6.2951,0;-.4421,5.88,0;2.8321,5.4631,0;2.9462,6.0957,0;.0821,3.472,0;.5728,3.0569,0;2.6666,6.8733,0;2.1758,7.2885,0;-.0834,4.8822,0;-.1975,4.2496,0;-1.157,11.1162,0;-1.5186,10.5848,0;1.7378,8.5069,0;1.6473,9.1699,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.8171,8.2862,0;1.9312,8.9188,0;-.4129,11.4756,0;-.6128,8.2242,0;1.036,6.1137,0;1.6972,5.5544,0;-.2311,9.574,0;1.991,3.1277,0;-1.36,.5838,0;2.8106,-4.0775,0;6.5428,1.0223,0;-.321,-.3833,0;1.4547,-4.4978,0;6.2288,-.362,0;3.1301,-2.6947,0;5.5049,1.9905,0;1.0376,.0273,0;.7339,-4.0841,0;4.8681,-.7833,0;2.0866,-1.725,0;4.1434,1.5716,0;1.3597,1.4149,0;1.3608,13.1167,0;.6442,13.8142,0;1.3513,13.8237,0;-.5414,13.4793,0;-.7872,12.5099,0;-1.149,13.1175,0;.7501,4.1513,0;1.6911,4.4896,0;1.3898,3.8499,0;.1169,6.6514,0;-.2864,7.2323,0;.2944,7.6356,0;2.4602,3.0544,0;3.2288,3.6942,0;3.1644,2.99,0;3.972,4.5779,0;3.4754,5.4459,0;4.1577,5.2602,0;-2.6683,10.5525,0;-2.914,9.5832,0;-3.2758,10.1907,0;-.9063,-3.8145,0;-.7395,-2.8285,0;6.6998,-1.4098,0;5.9369,-2.0563,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;7.1375,2.8406,0;2.7373,-5.9192,0;8.1011,.038,0;2.6556,-1.2856,0;4.0474,2.2841,0;-2.0026,8.6755,0;-2.1276,-3.5399,0;7.4569,-2.4067,0;
DuplicatesChEBI186226_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186226_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186226_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186226_s0.sdf