CompChem-Database: details for selected entry

ChEBI188344_s0 (102685)

FormulaC44H74O21
MW939.06
InChIKeySXABFGWDVXEPQT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms65
Number_Rings4
Number_Bonds142
Rotat_Bonds35
Unbranched_Chain3
Chiral_Centers21
ONatoms21
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors21
Lipinski_HB_Donors13
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP-2.1
logP-2.5804
PSA336.83
MR227.091
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-901.90534
PM7_Total_Energy_ev-12603.24905
PM7_Electronic_Energy_ev-182249.98577
PM7_Dipole_Debye4.84973
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.894
PM7_LUMO_Energy_ev0.641
PM7_COSMO_Area_square_ang756.38
PM7_COSMO_Volue_cubic_ang1160.04
PM7_Electron_Affinity_ev-0.641
PM7_Ionization_Energy_ev8.894
PM7_Energy_Gap_ev9.535
PM7_Global_Hardness_ev4.7675
PM7_Global_Softness_ev0.2097535395909806
PM7_Chemical_Potential_ev-4.1265
PM7_Electronigativity_ev4.1265
PM7_Back_Donation_Energy_ev-1.191875
PM7_Electrophilicity_ev1.7858418720503408
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-[(2~{E},6~{Z},10~{E},14~{S})-2,6,10,14-tetramethyl-14-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexadeca-2,6,10,15-tetraenoxy]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@H]2[C@H](OC/C(=C/CC/C(=CCC/C(=C/CC[C@](O[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)(C=C)C)/C)/C)/C)O[C@@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C44H74O21/c1-7-44(6,65-42-38(57)34(53)30(49)26(18-46)62-42)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-58-43-39(64-41-37(56)33(52)29(48)25(17-45)61-41)35(54)31(50)27(63-43)20-59-40-36(55)32(51)28(47)24(5)60-40/h7,11,14-15,24-43,45-57H,1,8-10,12-13,16-20H2,2-6H3
InChI_3D1S/C44H74O21/c1-7-44(6,65-42-38(57)34(53)30(49)26(18-46)62-42)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-58-43-39(64-41-37(56)33(52)29(48)25(17-45)61-41)35(54)31(50)27(63-43)20-59-40-36(55)32(51)28(47)24(5)60-40/h7,11,14-15,24-43,45-57H,1,8-10,12-13,16-20H2,2-6H3/b21-11-,22-15+,23-14+/t24-,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:1,29,30,31,32,33,2,34,35,36,3,38,37,5,4,43,40,41,39,42,6,7,8,21,22,23,24,13,14,15,16,9,10,11,12,18,17,19,20,26,25,27,28,44,60,61,53,54,55,56,49,50,51,52,58,57,59,63,64,45,46,47,48,62,65/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w3;w4;w5;;;;;s9;s10;s11;s12;s10;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s6;s7;s8;s21;;s3;s5;s4;s6s35;s7s34;s8;s22;s23;s24;s36;s2s33s43;s21s26;s22s25;s23s27;s24s28;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s40;s41;s20s25;s28s39;s26s42;s27s44;s1;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-7.017,3.4262,0;-6.6657,4.3625,0;-1.7307,8.5949,0;-4.9839,7.0405,0;.1481,8.6719,0;-1.8946,9.5814,0;-4.0477,6.6892,0;1.1346,8.8359,0;;5.738,10.0889,0;-9.885,7.813,0;3.899,5.0112,0;-.8675,.4975,0;6.6041,9.5889,0;-10.5405,7.0578,0;3.0315,4.5137,0;4.8691,9.594,0;.8675,.4975,0;-8.9021,7.6287,0;3.9078,6.0112,0;-.8675,1.5027,0;6.6011,8.5837,0;-10.2098,6.1086,0;2.1639,5.0215,0;4.8661,8.5888,0;.8675,1.5027,0;-8.5714,6.6795,0;3.0403,6.5189,0;-2.8309,9.9326,0;-3.8837,5.7027,0;1.4859,9.7722,0;-1.4725,3.1448,0;-8.0733,4.4996,0;-2.503,7.9597,0;-.4871,9.4442,0;-5.7563,6.4052,0;-1.1223,10.2166,0;-3.2753,7.3244,0;1.7698,8.0635,0;7.2013,6.9398,0;-10.2407,4.3588,0;1.5589,3.3794,0;-6.5286,5.77,0;-7.3009,5.1348,0;0,2.0104,0;5.7321,8.0785,0;-9.2235,5.9146,0;2.1639,6.0266,0;1.1236,-1.3417,0;4.6184,11.4339,0;-9.2655,9.4497,0;5.6245,5.3032,0;-1.4629,-1.1481,0;7.2042,11.2328,0;-11.6442,8.4159,0;4.151,3.1687,0;3.8836,9.4242,0;2.5912,.7997,0;-7.175,7.9105,0;7.5442,6.0005,0;-10.2584,3.359,0;4.5176,7.6515,0;2.4051,7.2912,0;1.2132,2.441,0;-7.9362,5.9071,0;-6.6993,3.04,0;-7.5102,3.3442,0;-6.1725,4.4444,0;-1.2625,8.4193,0;-5.0659,7.5337,0;-.0275,8.2038,0;-.321,-.3833,0;6.0602,10.4713,0;-10.3143,8.0694,0;4.0677,4.5405,0;-1.36,.5838,0;7.0963,9.5011,0;-10.9772,6.8142,0;2.7082,4.1323,0;4.7003,10.0647,0;1.0376,.0273,0;-8.8962,8.1286,0;4.3995,5.9205,0;-1.3597,1.4149,0;7.0936,8.67,0;-10.7035,6.0295,0;1.6717,5.1093,0;4.3741,8.678,0;1.3597,1.4149,0;-8.1354,6.9243,0;3.3647,6.8994,0;-3.0065,9.4645,0;-2.6553,10.4007,0;-3.2991,10.1082,0;-4.3769,5.6208,0;-3.3905,5.7847,0;-3.8017,5.2095,0;1.0177,9.9478,0;1.954,9.5965,0;1.6615,10.2403,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-7.7557,4.1134,0;-8.3909,4.8857,0;-8.4594,4.182,0;-2.8206,8.3458,0;-2.1854,7.5735,0;-.8732,9.1266,0;-.1009,9.7619,0;-5.4387,6.0191,0;-6.0739,6.7914,0;-.7361,10.5342,0;-1.4399,10.6027,0;-2.9577,6.9383,0;-3.5929,7.7106,0;2.156,8.3812,0;1.3837,7.7459,0;7.671,7.1113,0;6.7316,6.7684,0;-10.7407,4.3677,0;-9.7408,4.35,0;2.0281,3.2065,0;1.0898,3.5522,0;-6.211,5.3839,0;-6.8462,6.1562,0;.9521,-1.8113,0;4.7912,11.9031,0;-9.582,9.8368,0;5.9432,4.918,0;-1.9551,-1.2359,0;7.6967,11.3191,0;-12.1379,8.3368,0;3.9782,2.6996,0;3.5637,9.8085,0;2.9122,.4164,0;-6.998,8.3781,0;8.0367,5.9142,0;-10.6958,3.1167,0;
DuplicatesChEBI188344_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188344_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188344_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188344_s0.sdf