CompChem-Database: details for selected entry

ChEBI184050_s0 (98786)

FormulaC44H72O18
MW889.04
InChIKeyHWYCRLFVQVFKPD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms62
Number_Rings8
Number_Bonds141
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers26
ONatoms18
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP-0.43
logP-1.2216
PSA287.14
MR216.129
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-811.022
PM7_Total_Energy_ev-11692.61939
PM7_Electronic_Energy_ev-160843.86972
PM7_Dipole_Debye3.00863
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.473
PM7_LUMO_Energy_ev0.763
PM7_COSMO_Area_square_ang750.16
PM7_COSMO_Volue_cubic_ang1082.93
PM7_Electron_Affinity_ev-0.763
PM7_Ionization_Energy_ev9.473
PM7_Energy_Gap_ev10.236
PM7_Global_Hardness_ev5.118
PM7_Global_Softness_ev0.19538882375928096
PM7_Chemical_Potential_ev-4.355
PM7_Electronigativity_ev4.355
PM7_Back_Donation_Energy_ev-1.2795
PM7_Electrophilicity_ev1.8528746580695583
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S})-2-[[(1~{R},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{S},14~{S},16~{S})-6,16-dihydroxy-7,9,13-trimethyl-6-[(3~{S})-3-methyl-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-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}]icos-18-en-14-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@@]([C@@H]3CC2)(C)[C@H](C[C@H](C4)O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3
InChI_3D1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19+,20-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+/m0/s1
AuxInfo1/0/N:39,35,36,38,37,1,3,42,5,6,41,4,8,7,40,43,9,44,14,27,2,16,10,11,12,18,15,28,17,13,22,19,23,20,21,25,24,26,30,29,31,33,32,34,59,49,50,54,51,55,52,53,57,56,58,62,45,47,48,60,61,46/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;s3;s5s10;s7s10;;s13;s7s13;s4s8;s8;s9;s18;;;s20;s21;s20;s21;s19;s22;s23;s24;s25;s26;s2s11s17;s6s12s13;s14;s14;s27;s32;s33;;s28;s34;s41;;s39s42s43;s9s31;s15s34;s27s29;s28s30;s16;s18;s19;s20;s21;s22;s23;s24;s25;s34;s40;s17s31;s26s29;s30s43;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:2.6038,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;0,1.0111,0;-.034,5.1272,0;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;;.8679,1.5136,0;-.9059,5.6274,0;-1.7691,5.1225,0;-3.564,.029,0;14.497,2.2413,0;-4.4343,.5215,0;14.2278,1.2782,0;-2.6994,.5315,0;13.8017,2.9601,0;-1.7692,4.1225,0;-4.4401,1.5267,0;13.2534,1.0313,0;-2.7051,1.5366,0;12.8273,2.7132,0;-.8973,3.6223,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;-5.0545,3.1653,0;.8686,.5076,0;5.1552,1.9352,0;9.7391,2.0326,0;11.8102,.0415,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;-.0252,4.1221,0;6.86,2.3306,0;-3.5755,2.0394,0;12.5482,1.7475,0;-.5953,-1.6456,0;-2.037,6.9627,0;-3.4919,4.8155,0;-2.4327,-1.3062,0;15.5216,3.66,0;-5.0202,-1.1275,0;15.9692,1.1053,0;-2.3538,-.4069,0;13.0853,4.5567,0;7.2241,5.0528,0;10.9855,-.5241,0;-.2554,2.8555,0;-2.3648,2.4769,0;11.8327,2.8178,0;2.6038,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4924,.9241,0;-.1714,1.4808,0;.1348,5.5979,0;.459,5.0437,0;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;1.1907,1.8955,0;-.5859,6.0116,0;-1.9418,5.5917,0;-3.8828,-.3562,0;14.9474,2.0243,0;-4.9273,.605,0;14.2651,.7796,0;-2.2074,.6206,0;14.2157,3.2404,0;-2.2617,4.2089,0;-4.9318,1.4361,0;13.4594,.5757,0;-2.2124,1.4517,0;12.7915,3.2119,0;-1.2184,3.239,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;-5.5227,2.9898,0;-4.5863,3.3408,0;-5.23,3.6335,0;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;12.093,-.3708,0;11.5274,.4539,0;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;-1.0876,-1.7334,0;-1.8682,7.4333,0;-3.814,5.198,0;-2.6015,-1.7769,0;16.019,3.6092,0;-5.512,-1.2181,0;16.1752,.6497,0;-1.861,-.4919,0;13.3781,4.9621,0;7.6997,5.2073,0;11.0242,-1.0226,0;
DuplicatesChEBI184050_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184050_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184050_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184050_s0.sdf