CompChem-Database: details for selected entry

ChEBI184025 (98758)

FormulaC47H76O18
MW929.11
InChIKeyCDEVGTJBRPBOPH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds149
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors18
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.35
logP-0.0333
PSA276.14
MR227.877
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-789.29628
PM7_Total_Energy_ev-12113.84192
PM7_Electronic_Energy_ev-169284.52993
PM7_Dipole_Debye5.47176
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.257
PM7_LUMO_Energy_ev0.69
PM7_COSMO_Area_square_ang786.05
PM7_COSMO_Volue_cubic_ang1110.11
PM7_Electron_Affinity_ev-0.69
PM7_Ionization_Energy_ev9.257
PM7_Energy_Gap_ev9.947
PM7_Global_Hardness_ev4.9735
PM7_Global_Softness_ev0.20106564793405046
PM7_Chemical_Potential_ev-4.2835
PM7_Electronigativity_ev4.2835
PM7_Back_Donation_Energy_ev-1.243375
PM7_Electrophilicity_ev1.8446136774907007
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-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]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(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
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)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/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)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/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:38,39,42,43,40,41,44,3,4,5,6,8,7,1,9,45,47,46,10,11,2,12,13,26,28,27,15,14,17,20,22,21,18,24,23,19,25,16,30,29,31,35,33,34,36,32,37,60,62,61,54,56,55,53,58,57,59,48,50,51,52,63,64,65,49/E:(1,2)(3,4)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;s1s9;s3;s4;s5;s13;s6;;;s18;s19;;s18;s22;s19;s20;s21;s22;s23;s24;s25;s10s11s13;s8s14s15;s7s14s32;s15s17;s9s16;s10s16;s2;s2;s33;s34;s35;s35;s36;s26;s27;s28;s11s37;s12s37;s26s29;s28s30;s27s31;s18;s20;s21;s22;s23;s24;s36;s45;s46;s47;s17s31;s19s29;s25s30;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;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:13.3481,1.1933,0;14.2439,.7487,0;8.7093,.6842,0;7.8468,1.1901,0;7.8675,4.1901,0;5.2591,2.708,0;8.73,3.6841,0;6.1217,2.2021,0;11.9219,-.1651,0;10.5389,2.4806,0;10.4551,2.6722,0;12.5152,.6398,0;9.5788,1.1782,0;7.8537,2.1901,0;6.998,3.6961,0;10.5277,.8626,0;5.266,3.708,0;;1.5589,3.3794,0;-.8675,.4975,0;1.559,4.3794,0;4.6221,-.8002,0;.8675,.4975,0;4.9674,.1399,0;2.422,2.8743,0;-.8675,1.5027,0;2.431,4.8794,0;3.623,-.7598,0;.8675,1.5027,0;4.1814,.7607,0;3.294,3.3743,0;9.5857,2.1782,0;6.9911,2.6961,0;8.7231,2.6841,0;6.1355,4.202,0;10.9281,-.0537,0;11.121,1.6676,0;15.0767,1.3022,0;14.3067,-.2493,0;7.8606,3.1901,0;8.7162,1.6842,0;5.0199,5.5503,0;7.2696,5.5348,0;11.0381,-1.8002,0;-1.4725,3.1448,0;3.0731,5.6461,0;3.739,-2.5059,0;11.3177,2.1662,0;12.1148,1.5562,0;0,2.0104,0;3.3467,.2017,0;3.303,4.3794,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.1647,4.0773,0;6.3186,-1.2299,0;1.8525,.6702,0;5.8646,-.3017,0;9.9562,-.2889,0;-1.8182,4.0831,0;3.7151,6.4128,0;3.8053,-3.5037,0;4.28,3.5412,0;1.2132,2.441,0;3.5416,1.5293,0;13.3167,1.6923,0;9.0281,.2989,0;8.3853,.3034,0;7.6725,.7215,0;7.355,1.2804,0;7.5487,4.5753,0;8.1915,4.5709,0;5.0849,2.2394,0;4.7673,2.7982,0;8.9043,4.1528,0;9.2218,3.5939,0;6.4404,1.8168,0;5.7976,1.8213,0;12.3698,-.3874,0;11.7808,-.6448,0;10.3386,2.9388,0;10.9736,2.7276,0;10.1364,3.0574,0;10.7792,3.053,0;12.8601,.2778,0;9.6276,.6806,0;7.419,1.9431,0;6.5633,3.449,0;11.0246,.8069,0;5.0982,4.179,0;-.321,-.3833,0;1.0667,3.4672,0;-1.36,.5838,0;1.3889,4.8496,0;4.5503,-1.295,0;1.0376,.0273,0;5.2342,.5628,0;2.0988,2.4928,0;-1.3597,1.4149,0;2.11,5.2628,0;3.1305,-.8459,0;1.3597,1.4149,0;4.5304,1.1188,0;3.4627,2.9036,0;14.8,1.7186,0;15.3535,.8858,0;15.4932,1.5789,0;14.8058,-.2178,0;14.3382,-.7483,0;13.8077,-.2807,0;8.1076,2.7554,0;7.6136,3.6248,0;8.2953,3.4371,0;9.2162,1.6807,0;8.2162,1.6876,0;8.7128,1.1842,0;4.6346,5.2316,0;5.4051,5.8691,0;4.7011,5.9355,0;6.8888,5.8588,0;7.6504,5.2108,0;7.5936,5.9156,0;11.5372,-1.7688,0;10.5391,-1.8317,0;11.0696,-2.2993,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6897,5.9671,0;3.4564,5.3251,0;4.2379,-2.4728,0;3.2401,-2.5391,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.4857,4.4607,0;6.4546,-1.711,0;2.0239,1.1399,0;6.2801,-.0237,0;9.815,-.7686,0;-2.311,4.168,0;3.5436,6.8824,0;4.254,-3.7245,0;
DuplicatesChEBI184025
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184025.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184025.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184025.sdf