CompChem-Database: details for selected entry

ChEBI190284 (104381)

FormulaC43H70O15
MW827.02
InChIKeySMZYCXAYGPGYRS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms58
Number_Rings8
Number_Bonds135
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers21
ONatoms15
HB_Donor8
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors14
Lipinski_HB_Donors8
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP2.86
logP1.2949
PSA234.29
MR206.683
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-674.96125
PM7_Total_Energy_ev-10656.46879
PM7_Electronic_Energy_ev-141083.43612
PM7_Dipole_Debye6.10113
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.368
PM7_LUMO_Energy_ev0.584
PM7_COSMO_Area_square_ang714.88
PM7_COSMO_Volue_cubic_ang1002.07
PM7_Electron_Affinity_ev-0.584
PM7_Ionization_Energy_ev9.368
PM7_Energy_Gap_ev9.952
PM7_Global_Hardness_ev4.976
PM7_Global_Softness_ev0.20096463022508038
PM7_Chemical_Potential_ev-4.392
PM7_Electronigativity_ev4.392
PM7_Back_Donation_Energy_ev-1.244
PM7_Electrophilicity_ev1.9382700964630226
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{R})-3,5-dihydroxy-2-[[(1~{S},3~{R},6~{S},8~{R},9~{S},11~{S},12~{S},14~{S},15~{R},16~{R})-14-hydroxy-15-[(2~{R},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]oxy]tetrahydropyran-4-yl] acetate
SMILESC(=O)(C)OC1C(COC(C1O)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3
InChI_3D1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1
AuxInfo1/0/N:34,37,38,40,41,35,36,39,3,2,7,4,6,5,8,9,42,11,10,1,17,18,16,25,12,15,24,21,19,22,23,20,14,13,26,27,32,43,30,31,33,28,29,54,44,48,49,51,50,52,53,55,45,56,58,46,57,47/E:(2,3)(4,5)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s3;;;;;s8;;;s2;s8s13;s9s14;s11;;s18;s19;s19;s20;s3;s21;s23;s22;s5s10s12;s4s10s13s28;s6s14;s9s12s30;s13s15;s7s14;s1;s30;s31;s32;s32;s33;;;s25;s24s40s41;d1;s11s26;s25s27;s24s33;s17;s18;s19;s21;s22;s23;s42;s43;s1s20;s15s26;s16s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;/rC:.2991,-1.706,0;1.0838,4.9661,0;.6654,13.387,0;.7387,5.9122,0;.0599,7.7934,0;-.2811,8.7389,0;.5948,12.388,0;2.6847,8.2207,0;1.823,10.2198,0;.4024,6.8499,0;-.8675,1.5027,0;1.6909,8.3913,0;2.3841,6.5093,0;.2236,10.5002,0;2.0775,4.7869,0;3.0264,7.2758,0;1.1251,10.9411,0;-.8675,.4975,0;7.0383,9.246,0;;7.3857,8.3082,0;6.0535,9.4198,0;.8675,.4975,0;-.2625,13.7598,0;6.7417,7.5364,0;.8675,1.5027,0;5.4095,8.648,0;1.0455,7.6237,0;1.394,6.6797,0;.3642,9.5065,0;1.3527,9.3332,0;2.726,5.5535,0;-.3766,12.144,0;.9412,-2.4727,0;.7063,8.5668,0;3.0982,9.2082,0;4.2459,6.4208,0;3.8448,4.2078,0;-1.2753,11.7053,0;-2.2721,13.9137,0;-2.539,15.3025,0;6.1542,5.888,0;-1.7112,14.7415,0;-.6859,-1.8787,0;0,2.0104,0;5.7504,7.7024,0;-.9087,12.9961,0;2.5031,12.0198,0;-1.4629,-1.1481,0;7.0352,10.996,0;8.8971,9.1904,0;4.5364,10.2921,0;2.5912,.7997,0;5.8185,4.946,0;-1.1502,15.5693,0;.642,-.7667,0;1.4725,3.1448,0;4.5429,8.149,0;1.0826,4.4661,0;.5913,4.8797,0;1.1578,13.3002,0;.8027,13.8677,0;.3051,5.6632,0;.4194,6.2969,0;.0608,7.2934,0;-.4326,7.7069,0;-.7147,8.4898,0;-.6019,9.1224,0;.6648,11.8929,0;1.0945,12.4055,0;2.6835,8.7207,0;3.177,8.3076,0;2.144,10.6031,0;2.2378,9.9406,0;.2335,6.3793,0;-.0318,7.0979,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.8627,7.9218,0;2.8763,6.4213,0;-.2614,10.3787,0;2.5095,4.5352,0;3.3477,6.8927,0;.8597,11.3648,0;-1.36,.5838,0;7.5304,9.3347,0;-.321,-.3833,0;7.7085,7.9264,0;6.2242,9.8898,0;1.0376,.0273,0;-.0277,14.2012,0;7.1759,7.2885,0;1.3597,1.4149,0;5.0878,9.0307,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;1.1761,8.7379,0;.2364,8.3958,0;.8773,8.097,0;3.134,9.7069,0;3.0625,8.7095,0;3.5969,9.1725,0;3.9981,6.855,0;4.4937,5.9865,0;4.6802,6.6686,0;4.2292,4.5275,0;3.4603,3.8881,0;4.1644,3.8233,0;-1.0559,11.256,0;-1.4946,12.1547,0;-1.7246,11.486,0;-1.8582,13.6332,0;-2.6861,14.1941,0;-2.5526,13.4997,0;-2.8195,14.8886,0;-2.2585,15.7164,0;-2.9529,15.583,0;6.6252,5.7201,0;5.6832,6.0559,0;2.9669,11.833,0;-1.9551,-1.2359,0;7.4678,11.2468,0;9.3313,8.9424,0;4.5355,10.7921,0;2.9122,.4164,0;6.1424,4.5652,0;-1.3684,16.0192,0;
DuplicatesChEBI190284
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190284.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190284.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190284.sdf