CompChem-Database: details for selected entry

ChEBI3339 (1188)

FormulaC53H84O24
MW1105.23
InChIKeyIILVEMAGCSQHDC-PERKHPPCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms77
Number_Rings9
Number_Bonds169
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers28
ONatoms24
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP0.17
logP-2.5382
PSA391.2
MR261.878
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1066.3984
PM7_Total_Energy_ev-14731.4973
PM7_Electronic_Energy_ev-226258.43886
PM7_Dipole_Debye4.44759
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.566
PM7_LUMO_Energy_ev0.236
PM7_COSMO_Area_square_ang847.89
PM7_COSMO_Volue_cubic_ang1268.9
PM7_Electron_Affinity_ev-0.236
PM7_Ionization_Energy_ev9.566
PM7_Energy_Gap_ev9.802
PM7_Global_Hardness_ev4.901
PM7_Global_Softness_ev0.20403999183840033
PM7_Chemical_Potential_ev-4.665
PM7_Electronigativity_ev4.665
PM7_Back_Donation_Energy_ev-1.22525
PM7_Electrophilicity_ev2.220182105692716
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-12~{a}-hydroxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8-oxo-2,3,4~{a},5,6,7,8~{a},9,10,12,14,14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C(CC(=O)C3C2(CC(CC3)(C)C)O)(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@H]2[C@@]3(O)CC(C)(C)CC2)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/f/h67H
InChI_3D1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1
AuxInfo1/1/N:47,48,49,50,45,46,44,5,1,7,8,9,12,11,10,6,51,52,53,13,14,3,31,32,33,17,16,2,18,24,25,26,20,21,22,27,28,19,23,15,29,30,4,34,35,37,36,42,43,40,41,38,39,71,72,73,54,65,66,67,62,63,64,68,69,61,55,60,70,57,58,59,74,75,56,76,77/E:(1,2)(3,4)(67,68)/F:47,48,49,50,45,46,44,5,1,7,8,9,12,11,10,6,51,52,53,13,14,3,31,32,33,17,16,2,18,24,25,26,20,21,22,27,28,19,23,15,29,30,4,34,35,37,36,42,43,40,41,38,39,71,72,73,54,65,66,67,62,63,64,68,69,61,60,55,70,57,58,59,74,75,56,76,77/E:(1,2)(3,4)/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;;s8;s9;s7;;s3s7;s4;s5;s8;s9;s15;;;;s19;s20;s21;s22;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s29;s2s6;s2s13s14;s11s16s17;s10s16s38;s12s13;s17s18;s38;s40;s41;s42;s42;s43;s43;s31;s32;s33;d3;d4;s15s36;s31s34;s32s35;s33s37;s4;s19;s20;s21;s22;s24;s25;s26;s27;s28;s39;s51;s52;s53;s18s36;s23s37;s29s34;s30s35;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;/rC:-.2986,8.7533,0;.3519,9.526,0;1.6604,11.099,0;-2.5903,1.1954,0;.044,7.8014,0;2.0159,10.1389,0;.3002,12.2326,0;3.0425,7.2763,0;1.0847,4.9673,0;2.6931,8.2279,0;.7475,5.9102,0;-.7082,12.4024,0;-1.0057,10.6557,0;.6532,11.2709,0;-.8675,1.5027,0;1.0475,7.6214,0;2.383,6.499,0;2.0775,4.7869,0;-.8675,.4975,0;-6.9798,-3.6684,0;5.3113,.9776,0;-2.6377,-3.6084,0;;-6.6452,-4.6107,0;5.3172,-.0224,0;-1.7746,-4.1135,0;-6.3354,-2.9036,0;4.4452,1.4776,0;-2.6376,-2.6083,0;.8675,.4975,0;-5.6561,-4.7902,0;4.4481,-.5276,0;-.9026,-3.6135,0;-5.3464,-3.0831,0;3.5762,.9724,0;.8675,1.5027,0;-1.7656,-2.1083,0;1.3522,9.3515,0;.0001,10.482,0;1.3931,6.674,0;1.6961,8.4008,0;-1.3597,11.6115,0;2.7246,5.5559,0;1.0104,10.2912,0;1.7332,5.7336,0;.7111,8.5735,0;-2.4952,12.9431,0;-2.8693,10.7262,0;3.8475,4.2137,0;4.2414,6.4286,0;-4.7946,-5.2979,0;3.3325,-1.8759,0;.0834,-3.4466,0;2.299,11.8686,0;-3.2346,1.9602,0;0,2.0104,0;-5.0017,-4.0273,0;3.5732,-.0327,0;-.8937,-2.6083,0;-2.9305,.2551,0;-1.2077,-.4429,0;-8.0993,-2.3233,0;5.9065,2.6233,0;-3.6222,-3.4328,0;-8.3706,-4.9027,0;7.0391,.2899,0;-2.906,-5.4485,0;-5.7303,-1.2616,0;3.3177,2.8159,0;-1.1201,9.1375,0;-3.933,-5.8056,0;2.695,-2.6463,0;1.0694,-3.2798,0;1.4725,3.1448,0;-1.1236,-1.3417,0;-4.3614,-2.9105,0;2.5912,.7997,0;-.7907,8.8414,0;-.4487,7.7162,0;.0425,7.3014,0;2.3375,9.756,0;2.4482,10.3902,0;.7922,12.3216,0;.2971,12.7326,0;3.3628,6.8924,0;3.4755,7.5263,0;.5918,4.8832,0;1.082,4.4673,0;3.1852,8.3161,0;2.6917,8.7279,0;.4277,6.2946,0;.3132,5.6623,0;-.5411,12.8736,0;-1.1434,12.6487,0;-1.4977,10.5665,0;-1.0036,10.1557,0;.1604,11.3555,0;-1.0404,1.9719,0;1.5401,7.5358,0;2.2134,6.9694,0;2.5098,4.5357,0;-1.36,.5838,0;-7.4143,-3.9158,0;5.804,.8927,0;-2.8106,-4.0775,0;.321,-.3833,0;-6.6481,-5.1107,0;5.49,-.4915,0;-1.4547,-4.4978,0;-6.7677,-2.6523,0;4.7662,1.8609,0;-2.8077,-2.1382,0;1.0376,.0273,0;-5.8304,-5.2589,0;4.7714,-.909,0;-.7339,-4.0841,0;-5.3449,-2.5831,0;3.4047,1.4421,0;1.3597,1.4149,0;-2.0866,-1.725,0;1.4803,10.4621,0;.5405,10.1203,0;.8395,10.7611,0;1.263,5.5635,0;1.9033,5.2634,0;2.2034,5.9037,0;.6248,8.081,0;.7974,9.0659,0;.2186,8.6598,0;-2.1148,13.2675,0;-2.8757,12.6187,0;-2.8196,13.3236,0;-3.1222,11.1575,0;-2.6163,10.2949,0;-3.3006,10.4732,0;3.464,3.8929,0;4.1684,3.8302,0;4.231,4.5346,0;4.4908,5.9952,0;3.9921,6.862,0;4.6748,6.6779,0;-5.0484,-5.7287,0;-4.5407,-4.8671,0;3.7178,-2.1946,0;2.9473,-1.5571,0;0,-2.9536,0;.1668,-3.9396,0;-3.4227,.1673,0;-1.6999,-.5306,0;-8.592,-2.4081,0;6.3988,2.7111,0;-3.9443,-3.8151,0;-8.5449,-5.3714,0;7.3623,-.0915,0;-2.7373,-5.9192,0;-6.0502,-.8773,0;2.8254,2.7281,0;-1.6128,9.2226,0;-3.9375,-6.3056,0;2.8693,-3.115,0;1.3881,-3.665,0;
DuplicatesChEBI3339
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3339.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3339.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3339.sdf