CompChem-Database: details for selected entry

ChEBI187629_s0 (102042)

FormulaC46H78O19
MW935.11
InChIKeyFDASUPFDHLZNSK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds150
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers27
ONatoms19
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors19
Lipinski_HB_Donors11
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP1.83
logP-1.1251
PSA296.37
MR227.302
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-863.84936
PM7_Total_Energy_ev-12314.57794
PM7_Electronic_Energy_ev-164717.13727
PM7_Dipole_Debye7.63903
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.668
PM7_LUMO_Energy_ev0.803
PM7_COSMO_Area_square_ang823.34
PM7_COSMO_Volue_cubic_ang1099.39
PM7_Electron_Affinity_ev-0.803
PM7_Ionization_Energy_ev9.668
PM7_Energy_Gap_ev10.471
PM7_Global_Hardness_ev5.2355
PM7_Global_Softness_ev0.19100372457262918
PM7_Chemical_Potential_ev-4.4325
PM7_Electronigativity_ev4.4325
PM7_Back_Donation_Energy_ev-1.308875
PM7_Electrophilicity_ev1.8763304603189763
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S})-4-[(1~{S},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-16-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C(O4)(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)OC)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@](O2)(OC)CC[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3
InChI_3D1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+/m0/s1
AuxInfo1/0/N:38,35,36,37,39,1,2,44,4,3,6,5,43,8,7,41,40,42,45,46,14,9,16,10,11,12,15,27,26,28,13,21,20,22,18,17,19,24,23,25,30,29,31,32,33,34,60,59,61,55,54,56,52,51,53,58,57,65,64,62,49,48,50,63,47/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s8;s2;s3s10;s7s10;;s13;s7s13;s4s8;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6s9s11;s5s12s13;s14;s14;s32;s33;;;s26;s27;s28;s34;s43;;s38s44s45;s15s34;s26s29;s27s30;s28s31;s17;s18;s19;s20;s21;s22;s23;s24;s40;s41;s42;s16s31;s25s29;s30s45;s34s39;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;5.311,1.1991,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;-4.6723,-.1244,0;14.497,2.2413,0;-1.2403,-4.2941,0;-5.3211,-.8854,0;14.2278,1.2782,0;-.2563,-4.4726,0;-3.6878,-.3,0;13.8017,2.9601,0;-1.5832,-3.3547,0;-4.982,-1.8316,0;13.2534,1.0313,0;.3914,-3.7039,0;-3.3487,-1.2463,0;12.8273,2.7132,0;-.9355,-2.586,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;.8686,.5076,0;5.1552,1.9352,0;9.7391,2.0326,0;7.4321,6.031,0;-4.9975,-3.5816,0;11.8102,.0415,0;1.9121,-2.8378,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;6.86,2.3306,0;-3.9941,-2.0169,0;12.5482,1.7475,0;.055,-2.7566,0;-4.0672,1.5177,0;15.5216,3.66,0;-2.964,-4.5963,0;-6.4367,.4629,0;15.9692,1.1053,0;-.8613,-6.1147,0;-2.7023,-.1303,0;13.0853,4.5567,0;-5.0064,-4.5815,0;10.9855,-.5241,0;2.781,-2.343,0;-.5953,-1.6456,0;-2.7067,-2.013,0;11.8327,2.8178,0;7.2241,5.0528,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;-5.1038,.1282,0;14.9474,2.0243,0;-1.2417,-4.7941,0;-5.7556,-1.1328,0;14.2651,.7796,0;.176,-4.7239,0;-3.6863,.1999,0;14.2157,3.2404,0;-2.0162,-3.6047,0;-5.475,-1.9151,0;13.4594,.5757,0;.7112,-4.0881,0;-2.9149,-.9976,0;12.7915,3.2119,0;-1.3685,-2.336,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;6.943,6.135,0;7.9212,5.927,0;7.5361,6.52,0;-5.4975,-3.5771,0;-4.4975,-3.586,0;12.093,-.3708,0;11.5274,.4539,0;2.1595,-3.2723,0;1.6646,-2.4034,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;10.8906,3.4197,0;10.7859,2.4252,0;9.8961,3.5244,0;-4.3871,1.902,0;16.019,3.6092,0;-3.1355,-5.0659,0;-6.9297,.3795,0;16.1752,.6497,0;-.5414,-6.499,0;-2.5294,.3388,0;13.3781,4.9621,0;-5.4416,-4.8277,0;11.0242,-1.0226,0;3.2126,-2.5955,0;
DuplicatesChEBI187629_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187629_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187629_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187629_s0.sdf