CompChem-Database: details for selected entry

ChEBI181272_s0 (96884)

FormulaC58H92O26
MW1205.35
InChIKeyHOYCWYFKKSOZBH-ZNOWPAEFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms84
Number_Rings9
Number_Bonds184
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers30
ONatoms26
HB_Donor15
HB_Acceptor17
OpenEye_HB_Donors15
OpenEye_HB_Acceptors24
Lipinski_HB_Donors15
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP0.19
logP-2.401
PSA420.66
MR287.388
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1139.57092
PM7_Total_Energy_ev-16043.69645
PM7_Electronic_Energy_ev-263035.26015
PM7_Dipole_Debye9.97149
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.284
PM7_LUMO_Energy_ev0.046
PM7_COSMO_Area_square_ang922.81
PM7_COSMO_Volue_cubic_ang1432.05
PM7_Electron_Affinity_ev-0.046
PM7_Ionization_Energy_ev9.284
PM7_Energy_Gap_ev9.33
PM7_Global_Hardness_ev4.665
PM7_Global_Softness_ev0.21436227224008575
PM7_Chemical_Potential_ev-4.619
PM7_Electronigativity_ev4.619
PM7_Back_Donation_Energy_ev-1.16625
PM7_Electrophilicity_ev2.28672679528403
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{R},4~{a}~{S},6~{a}~{S},6~{b}~{R},7~{S},8~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{S})-7,8-dihydroxy-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-9-[(~{Z})-2-methylbut-2-enoyl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-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-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CC(C3(C(C(C2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)O)O)CO)OC(=O)C(=CC)C)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)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)[C@H](O)[C@H]([C@]2([C@@H]3CC(C)(C)C[C@@H]2OC(=O)/C(=CC)/C)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(38(68)37(67)42(82-52)47(73)74)84-50-40(70)41(35(65)28(20-60)78-50)81-51-43(33(63)26(62)21-76-51)83-49-39(69)36(66)34(64)27(19-59)77-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/f/h73H
InChI_3D1S/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(38(68)37(67)42(82-52)47(73)74)84-50-40(70)41(35(65)28(20-60)78-50)81-51-43(33(63)26(62)21-76-51)83-49-39(69)36(66)34(64)27(19-59)77-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/b23-10-/t25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,49+,50+,51+,52-,55-,56+,57-,58+/m1/s1
AuxInfo1/1/N:47,48,52,53,54,55,50,51,49,3,1,7,8,9,11,10,12,13,56,57,14,58,4,2,15,21,35,36,18,17,19,20,23,27,28,25,22,24,29,30,26,16,31,32,33,34,6,5,37,38,39,40,45,46,42,43,41,44,77,78,79,66,68,71,72,70,67,69,73,74,75,76,60,65,59,61,63,64,80,81,82,62,83,84/E:(3,4)(5,6)(73,74)/F:47,48,52,53,54,55,50,51,49,3,1,7,8,9,11,10,12,13,56,57,14,58,4,2,15,21,35,36,18,17,19,20,23,27,28,25,22,24,29,30,26,16,31,32,33,34,6,5,37,38,39,40,45,46,42,43,41,44,77,78,79,66,68,71,72,70,67,69,73,74,75,76,65,60,59,61,63,64,80,81,82,62,83,84/E:(3,4)(5,6)/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;;s8;s9;;;;s2s12;s6;s7;s8;s9;s13;s14;s16;s21;s22;;;s25;s26;s25;s26;s23;s24;;s33;s27;s28;s29;s30;s31;s32;s2s33;s11s17s18;s10s17s41;s15s20s34;s12s13;s18s19;s3;s4;s41;s42;s43;s45;s45;s46;s46;s35;s36;s44;d5;d6;s14s39;s16s40;s35s37;s36s38;s6;s21;s22;s23;s24;s25;s27;s28;s29;s30;s33;s34;s56;s57;s58;s5s20;s19s40;s26s39;s31s37;s32s38;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s57;s57;s58;s58;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-7.486,1.7521,0;-7.4864,.7421,0;-8.2115,-5.2874,0;-7.8635,-4.3499,0;-8.5014,-3.5798,0;-4.6245,8.3036,0;-6.6107,2.2594,0;-3.9792,.7292,0;-3.9889,3.7565,0;-4.8595,.2265,0;-4.8543,3.2526,0;-9.2525,.7527,0;-10.1503,-.7748,0;-.8675,1.5027,0;-8.3714,.2376,0;-3.5049,6.9586,0;-5.7273,1.7505,0;-3.9828,1.7485,0;-3.1134,3.2548,0;-9.2697,-1.2946,0;-.8675,.4975,0;-2.8573,7.7274,0;;-1.8733,7.549,0;6.05,1.1072,0;1.5589,3.3794,0;6.0559,.1071,0;2.2077,4.1404,0;5.1839,1.6071,0;.5744,3.555,0;.8675,.4975,0;-1.5304,6.6096,0;-6.6086,-.7988,0;-7.499,-1.304,0;5.1869,-.398,0;1.8685,5.0867,0;4.3149,1.1019,0;.2353,4.5013,0;.8675,1.5027,0;-2.178,5.8408,0;-6.6089,.2311,0;-4.8526,2.2525,0;-5.7334,.7365,0;-8.3801,-.7866,0;-10.139,.2498,0;-3.1139,2.2497,0;-7.5736,-6.0576,0;-6.8776,-4.1826,0;-6.607,1.2311,0;-3.9866,2.7526,0;-4.8647,1.2319,0;-11.8654,-.037,0;-10.7232,1.8995,0;-2.1291,2.4229,0;-2.5161,.605,0;4.0713,-1.7463,0;1.884,6.8366,0;-7.5102,-.2935,0;-9.4873,-3.7472,0;-5.61,8.1338,0;0,2.0104,0;-3.1685,6.0114,0;4.312,.0968,0;.8806,5.2719,0;-4.2789,9.2419,0;-1.4629,-1.1481,0;-2.2524,9.3695,0;1.1236,-1.3417,0;-.1496,7.8512,0;6.6453,2.7528,0;7.7778,.4195,0;2.8452,3.37,0;4.5396,2.3719,0;-1.1502,3.2579,0;-5.6234,-.6274,0;-6.3842,-2.6529,0;3.4338,-2.5168,0;1.8928,7.8366,0;-6.6402,.1996,0;-8.1534,-2.6423,0;-2.5181,4.9004,0;1.2132,2.441,0;2.5912,.7997,0;-.4068,5.2679,0;-7.9192,2.0018,0;-8.7044,-5.3711,0;-6.9327,2.6419,0;-6.2898,2.6428,0;-3.4868,.8164,0;-3.8091,.259,0;-4.3117,4.1383,0;-3.6688,4.1406,0;-4.5399,-.158,0;-5.1827,-.155,0;-5.3465,3.1646,0;-5.0267,3.7219,0;-9.5712,1.1379,0;-8.9288,1.1337,0;-10.3261,-1.2429,0;-10.6418,-.6828,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-8.8061,-.0094,0;-3.9394,6.7112,0;-5.7269,2.2505,0;-3.9823,2.2485,0;-2.6209,3.1683,0;-9.5942,-1.6751,0;-1.36,.5838,0;-3.2896,7.9786,0;-.321,-.3833,0;-1.8718,8.049,0;6.5428,1.0223,0;1.9905,3.1268,0;6.2288,-.362,0;2.6422,4.3879,0;5.5049,1.9905,0;.573,3.055,0;1.0376,.0273,0;-1.0973,6.8596,0;-6.4399,-1.2695,0;-7.8233,-1.6846,0;5.5101,-.7795,0;2.3615,5.1701,0;4.1434,1.5716,0;-.1985,4.2525,0;1.3597,1.4149,0;-1.745,5.5908,0;-7.1885,-5.7386,0;-7.9586,-6.3765,0;-7.2546,-6.4426,0;-6.9613,-3.6896,0;-6.7939,-4.6755,0;-6.3846,-4.0989,0;-7.107,1.232,0;-6.107,1.2302,0;-6.6061,1.7311,0;-4.2366,3.1856,0;-3.7366,2.3196,0;-3.5536,3.0026,0;-4.617,.7976,0;-5.1124,1.6662,0;-4.4304,1.4796,0;-11.7834,-.5303,0;-11.9473,.4562,0;-12.3586,-.119,0;-11.1945,1.7326,0;-10.2518,2.0664,0;-10.8901,2.3708,0;-2.2156,2.9153,0;-2.0425,1.9305,0;-1.6366,2.5095,0;-2.0462,.7759,0;-2.986,.4342,0;-2.3453,.1351,0;4.4565,-2.0651,0;3.686,-1.4276,0;2.384,6.8322,0;1.384,6.841,0;-7.2636,-.7285,0;-7.7567,.1415,0;-4.5988,9.6262,0;-1.9551,-1.2359,0;-2.5723,9.7538,0;.9521,-1.8113,0;.0219,8.3209,0;7.1375,2.8406,0;8.1011,.038,0;3.3382,3.4534,0;4.7097,2.8421,0;-1.47,3.6422,0;-5.3029,-1.0112,0;-5.8912,-2.5698,0;3.608,-2.9855,0;2.328,8.0827,0;-6.2092,-.0539,0;
DuplicatesChEBI181272_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181272_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181272_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181272_s0.sdf