CompChem-Database: details for selected entry

ChEBI189945_s0 (104054)

FormulaC45H74O19
MW919.07
InChIKeyBEYZWBAAOITTJU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms64
Number_Rings8
Number_Bonds145
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers26
ONatoms19
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors19
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP-0.21
logP-1.8591
PSA307.37
MR222.098
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-855.13422
PM7_Total_Energy_ev-12137.7052
PM7_Electronic_Energy_ev-158003.3916
PM7_Dipole_Debye2.06493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.143
PM7_LUMO_Energy_ev0.601
PM7_COSMO_Area_square_ang792.31
PM7_COSMO_Volue_cubic_ang1071.61
PM7_Electron_Affinity_ev-0.601
PM7_Ionization_Energy_ev9.143
PM7_Energy_Gap_ev9.744
PM7_Global_Hardness_ev4.872
PM7_Global_Softness_ev0.20525451559934318
PM7_Chemical_Potential_ev-4.271
PM7_Electronigativity_ev4.271
PM7_Back_Donation_Energy_ev-1.218
PM7_Electrophilicity_ev1.8720690681444991
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S})-4-[(1~{R},2~{R},4~{S},6~{R},7~{R},8~{R},9~{S},12~{R},13~{S},16~{R})-16-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(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-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@](O4)(O)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)C)C)C2)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
InChI1/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3
InChI_3D1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3/t19-,20+,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:38,35,36,37,1,3,43,6,5,7,8,42,4,9,40,39,41,44,45,14,2,16,10,11,12,15,27,26,28,13,21,20,22,18,17,24,23,25,19,31,29,30,32,33,34,60,59,61,53,52,54,51,50,56,55,57,58,64,62,49,47,48,63,46/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s3;s5s10;s9s10;;s13;s9s13;s4s6;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s25;s24;s2s7s11;s8s12s13;s14;s14;s32;s33;;s26;s27;s28;s34;s42;;s38s43s44;s15s34;s26s29;s28s30;s27s31;s17;s18;s20;s21;s22;s23;s24;s25;s34;s39;s40;s41;s16s30;s19s29;s31s44;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;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;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;0,1.0111,0;.8679,1.5136,0;3.4743,3.0237,0;5.311,1.1991,0;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;;.8648,-7.6866,0;14.497,2.2413,0;-1.7941,-4.0938,0;.0046,-8.1967,0;14.2278,1.2782,0;-2.6646,-3.6014,0;.8588,-6.6865,0;13.8017,2.9601,0;-.9296,-3.5912,0;-.8703,-7.7018,0;13.2534,1.0313,0;-2.6705,-2.5962,0;-.0161,-6.1917,0;-.9355,-2.586,0;12.8273,2.7132,0;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;-2.5975,-7.42,0;11.8102,.0415,0;-3.2851,-.9577,0;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;-.8851,-6.6968,0;-1.806,-2.0834,0;12.5482,1.7475,0;2.5857,-7.3691,0;15.5216,3.66,0;1.1439,-9.5251,0;15.9692,1.1053,0;-3.2502,-5.2505,0;1.4444,-5.0374,0;13.0853,4.5567,0;.7923,-3.2788,0;7.2241,5.0528,0;-3.5844,-7.259,0;10.9855,-.5241,0;-3.6364,-.0214,0;-.5953,-1.6456,0;-.6627,-5.4288,0;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;-.4924,.9241,0;-.1714,1.4808,0;.547,1.897,0;1.1907,1.8955,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;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;1.0404,-8.1547,0;14.9474,2.0243,0;-2.1129,-4.479,0;-.313,-8.5829,0;14.2651,.7796,0;-3.1576,-3.5179,0;1.3518,-6.77,0;14.2157,3.2404,0;-.7567,-4.0603,0;-1.0362,-8.1735,0;13.4594,.5757,0;-3.1622,-2.6869,0;.3026,-5.8064,0;-.4428,-2.6709,0;12.7915,3.2119,0;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;-2.678,-7.9135,0;-2.5169,-6.9265,0;12.093,-.3708,0;11.5274,.4539,0;-3.7533,-1.1333,0;-2.817,-.7821,0;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;2.9101,-7.7496,0;16.019,3.6092,0;.978,-9.9967,0;16.1752,.6497,0;-3.7419,-5.3411,0;1.9361,-4.9467,0;13.3781,4.9621,0;1.1156,-3.6602,0;7.6997,5.2073,0;-3.9009,-7.6461,0;11.0242,-1.0226,0;-4.1296,.0606,0;
DuplicatesChEBI189945_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189945_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189945_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189945_s0.sdf