CompChem-Database: details for selected entry

ChEBI192241_s0 (105892)

FormulaC45H76O19
MW921.08
InChIKeyWROHFEWGWYQNPP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds147
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers28
ONatoms19
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors19
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP0.79
logP-1.7808
PSA307.37
MR222.572
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-884.97409
PM7_Total_Energy_ev-12165.64778
PM7_Electronic_Energy_ev-164724.42398
PM7_Dipole_Debye5.82359
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.827
PM7_LUMO_Energy_ev0.787
PM7_COSMO_Area_square_ang777.8
PM7_COSMO_Volue_cubic_ang1067.51
PM7_Electron_Affinity_ev-0.787
PM7_Ionization_Energy_ev9.827
PM7_Energy_Gap_ev10.614
PM7_Global_Hardness_ev5.307
PM7_Global_Softness_ev0.1884303749764462
PM7_Chemical_Potential_ev-4.52
PM7_Electronigativity_ev4.52
PM7_Back_Donation_Energy_ev-1.32675
PM7_Electrophilicity_ev1.9248539664593933
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{R},15~{R},16~{S},18~{R})-6,15-dihydroxy-7,9,13-trimethyl-6-[(3~{S})-3-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C(O4)(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)C)C)C6(C1CC(C(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@@]3(C[C@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@H]([C@@](O3)(O)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](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3
InChI_3D1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19+,20-,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+/m0/s1
AuxInfo1/0/N:39,35,36,37,38,1,2,43,3,4,42,6,5,7,40,41,44,45,13,26,8,9,10,11,16,15,14,27,28,12,20,21,22,17,18,19,24,23,25,30,29,31,32,33,34,60,61,50,54,55,56,51,52,53,58,57,59,64,47,62,48,49,63,46/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1s6;s2;s3s9;s5s9;;s12;s5s12;s6;s7s15;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4s11s12;s7s8s10;s13;s13;s26;s32;s33;;s27;s28;s34;s42;;s39s43s44;s14s34;s26s29;s27s30;s28s31;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s40;s41;s15s31;s25s29;s30s44;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s50;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;3.4743,3.0237,0;5.311,1.1991,0;.8679,-.4977,0;.8679,1.5136,0;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;;0,1.0111,0;-4.1908,-.6994,0;14.497,2.2413,0;-1.2403,-4.2941,0;-4.8396,-1.4604,0;14.2278,1.2782,0;-.2563,-4.4726,0;-3.2063,-.8751,0;13.8017,2.9601,0;-1.5832,-3.3547,0;-4.5005,-2.4067,0;13.2534,1.0313,0;.3914,-3.7039,0;-2.8672,-1.8213,0;12.8273,2.7132,0;-.9355,-2.586,0;4.3442,2.5202,0;1.7358,1.0056,0;6.8602,3.3411,0;5.0333,4.1534,0;-4.516,-4.1566,0;5.1552,1.9352,0;.8686,.5076,0;9.7391,2.0326,0;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;-3.5125,-2.5919,0;12.5482,1.7475,0;.055,-2.7566,0;-1.7233,.7065,0;-3.5857,.9427,0;15.5216,3.66,0;-2.964,-4.5963,0;-5.9552,-.1121,0;15.9692,1.1053,0;-.8613,-6.1147,0;-2.2208,-.7053,0;13.0853,4.5567,0;7.2241,5.0528,0;10.9855,-.5241,0;2.781,-2.343,0;-.5953,-1.6456,0;-2.2252,-2.588,0;11.8327,2.8178,0;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;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;1.1888,-.8812,0;.5468,-.881,0;.547,1.897,0;1.1907,1.8955,0;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;-.1714,1.4808,0;-4.6223,-.4468,0;14.9474,2.0243,0;-1.2417,-4.7941,0;-5.2741,-1.7078,0;14.2651,.7796,0;.176,-4.7239,0;-3.2048,-.3751,0;14.2157,3.2404,0;-2.0162,-3.6047,0;-4.9935,-2.4901,0;13.4594,.5757,0;.7112,-4.0881,0;-2.4334,-1.5726,0;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;-5.016,-4.1522,0;-4.016,-4.161,0;-4.5205,-4.6566,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;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;-2.0448,1.0894,0;-3.9056,1.327,0;16.019,3.6092,0;-3.1355,-5.0659,0;-6.4482,-.1955,0;16.1752,.6497,0;-.5414,-6.499,0;-2.0479,-.2362,0;13.3781,4.9621,0;7.6997,5.2073,0;11.0242,-1.0226,0;3.2126,-2.5955,0;
DuplicatesChEBI192241_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192241_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192241_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192241_s0.sdf