CompChem-Database: details for selected entry

ChEBI191564 (105353)

FormulaC66H96O27
MW1321.47
InChIKeyWMDYPPZNMOEMLX-IVNBTVAWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms189
Number_Heavy_Atoms93
Number_Rings10
Number_Bonds198
Rotat_Bonds31
Unbranched_Chain2
Chiral_Centers30
ONatoms27
HB_Donor12
HB_Acceptor16
OpenEye_HB_Donors12
OpenEye_HB_Acceptors23
Lipinski_HB_Donors12
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP3.59
logP0.5154
PSA412.57
MR321.366
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1173.42845
PM7_Total_Energy_ev-17376.57641
PM7_Electronic_Energy_ev-284061.66019
PM7_Dipole_Debye3.84417
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.246
PM7_LUMO_Energy_ev-0.589
PM7_COSMO_Area_square_ang1029.76
PM7_COSMO_Volue_cubic_ang1551.16
PM7_Electron_Affinity_ev0.589
PM7_Ionization_Energy_ev9.246
PM7_Energy_Gap_ev8.657
PM7_Global_Hardness_ev4.3285
PM7_Global_Softness_ev0.23102691463555505
PM7_Chemical_Potential_ev-4.9175
PM7_Electronigativity_ev4.9175
PM7_Back_Donation_Energy_ev-1.082125
PM7_Electrophilicity_ev2.7933240441261407
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~{R},8~{a}~{R},9~{R},10~{R},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8,10-diacetoxy-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-9-[(~{E})-3-phenylprop-2-enoyl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-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
SMILESc1ccc(cc1)C=CC(=O)OC2C(C(CC3C2(C(CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)OC(=O)C)CO)(C)C)OC(=O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[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)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)C)CO)OC(=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/f/h81H
InChI_3D1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/b19-16+/t29-,34-,35-,36+,37-,38+,39-,40+,42-,43-,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1
AuxInfo1/1/N:57,55,56,61,62,63,64,59,60,58,1,2,3,4,5,9,7,15,10,16,17,19,18,20,21,65,22,66,43,13,14,6,8,23,29,44,26,25,27,28,11,35,31,36,32,33,37,38,30,34,24,39,40,42,41,12,45,46,47,48,53,54,50,51,49,52,85,86,69,70,76,67,81,78,82,79,80,83,84,77,68,75,71,73,88,89,74,90,87,91,72,92,93/E:(4,5)(6,7)(12,13)(14,15)(81,82)/F:57,55,56,61,62,63,64,59,60,58,1,2,3,4,5,9,7,15,10,16,17,19,18,20,21,65,22,66,43,13,14,6,8,23,29,44,26,25,27,28,11,35,31,36,32,33,37,38,30,34,24,39,40,42,41,12,45,46,47,48,53,54,50,51,49,52,85,86,69,70,76,67,81,78,82,79,80,83,84,77,75,68,71,73,88,89,74,90,87,91,72,92,93/E:(4,5)(6,7)(12,13)(14,15)/rA:189cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;w9;s10;;;;s7;;;s16;s17;;;;s8s20;s12;s15;s16;s17;s21;s22;s24;s29;;;s30;s32;s33;s32;s33;s31;s34;;s41;s35;s36;s37;s38;s39;s40;s8s21;s19s25s26;s18s25s49;s23s28s41;s20s42;s26s27;s13;s14;s43;s49;s50;s51;s53;s53;s54;s54;s44;s52;d11;d12;d13;d14;s22s47;s24s48;s43s45;s44s46;s12;s29;s30;s31;s32;s33;s35;s36;s37;s38;s65;s66;s11s41;s13s28;s14s42;s27s48;s34s47;s39s45;s40s46;s1;s2;s3;s4;s5;s7;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s64;s65;s65;s66;s66;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;/rC:3.1887,20.0176,0;2.2049,19.8383,0;3.8403,19.259,0;1.8693,18.8908,0;3.5047,18.3115,0;2.5175,18.1226,0;-2.4301,11.184,0;-1.5524,11.7027,0;2.1836,17.1799,0;1.2004,16.9978,0;.8665,16.0552,0;3.594,5.3787,0;1.5126,13.8484,0;-2.384,16.9899,0;-2.4192,10.1724,0;.2349,8.6573,0;-2.4168,7.1236,0;.2333,9.6811,0;-2.4184,8.1428,0;-2.4305,13.2018,0;.2013,11.7082,0;-.8675,1.5027,0;-1.559,12.7112,0;1.8685,5.0867,0;-1.5401,9.6751,0;-.6491,8.1448,0;-1.5304,6.6096,0;.1969,12.722,0;-.8675,.4975,0;2.2077,4.1404,0;;5.3113,.9776,0;-3.8708,3.0881,0;1.5589,3.3794,0;5.3172,-.0224,0;-3.8737,4.0881,0;4.4452,1.4776,0;-3.0062,2.5855,0;.8675,.4975,0;.5744,3.555,0;-.7011,14.2234,0;-1.5758,14.7185,0;4.4481,-.5276,0;-3.0031,4.5907,0;3.5762,.9724,0;-2.1356,3.0881,0;.8675,1.5027,0;.2353,4.5013,0;-.6727,11.1985,0;-1.5364,8.6564,0;-.6634,10.1876,0;-.6922,13.2204,0;-2.4433,14.2031,0;-.6445,7.1204,0;2.1629,13.0888,0;-3.0352,17.7487,0;3.8106,-1.298,0;-1.5356,10.6931,0;-1.5342,7.6564,0;-.656,9.1876,0;-4.1627,13.8774,0;-2.7971,15.1384,0;1.078,7.4291,0;-.3014,6.1811,0;-4.1307,5.929,0;-.6821,12.2205,0;1.5159,15.2947,0;3.9425,6.316,0;1.8453,14.7915,0;-1.4012,17.1745,0;0,2.0104,0;.8806,5.2719,0;3.5732,-.0327,0;-2.1297,4.0933,0;4.2315,4.6083,0;-1.4629,-1.1481,0;2.8452,3.37,0;1.1236,-1.3417,0;5.9065,2.6233,0;-4.4709,1.4442,0;7.0391,.2899,0;-5.5965,3.7809,0;3.8009,2.2424,0;-2.3641,1.8189,0;-4.7749,6.6938,0;-.672,11.2205,0;-.1168,15.873,0;.5296,13.665,0;-2.7155,16.0464,0;-.4068,5.2679,0;1.2132,2.441,0;2.5912,.7997,0;-1.1502,3.2579,0;3.3557,20.4889,0;1.8808,20.219,0;4.3319,19.3508,0;1.3774,18.8011,0;3.8305,17.9322,0;-2.8657,11.4295,0;2.5083,16.7997,0;.8757,17.378,0;-2.5858,9.701,0;-2.9124,10.2543,0;.7272,8.7449,0;.4068,8.1877,0;-2.5882,6.6539,0;-2.9093,7.2102,0;.4011,10.1521,0;.726,9.5963,0;-2.9106,8.0549,0;-2.5908,8.6121,0;-2.5961,12.7301,0;-2.9239,13.2827,0;.6934,11.7972,0;.3744,11.2392,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.5636,13.2112,0;1.8729,5.5866,0;-1.9715,9.4224,0;-1.0815,7.8937,0;-1.8523,6.227,0;.6899,12.6387,0;-1.36,.5838,0;2.6422,4.3879,0;-.321,-.3833,0;5.804,.8927,0;-4.3633,3.1744,0;1.9905,3.1268,0;5.49,-.4915,0;-4.0451,4.5578,0;4.7662,1.8609,0;-3.3283,2.2031,0;1.0376,.0273,0;.573,3.055,0;-.2079,14.1409,0;-1.2581,15.1046,0;4.7714,-.909,0;-2.6833,4.975,0;3.4047,1.4421,0;-1.9656,2.6179,0;1.3597,1.4149,0;-.1985,4.2525,0;1.7831,12.7636,0;2.5428,13.414,0;2.4881,12.709,0;-2.6558,18.0744,0;-3.4147,17.4231,0;-3.3609,18.1281,0;4.1959,-1.6168,0;3.4254,-.9793,0;3.4919,-1.6833,0;-1.283,10.2617,0;-1.7883,11.1246,0;-1.9671,10.4405,0;-1.0342,7.6575,0;-2.0342,7.6553,0;-1.5331,7.1564,0;-1.156,9.1839,0;-.156,9.1913,0;-.6523,8.6876,0;-4.0697,13.3861,0;-4.2558,14.3686,0;-4.654,13.7843,0;-3.2648,14.9615,0;-2.3295,15.3153,0;-2.974,15.6061,0;.9898,7.9213,0;1.1662,6.9369,0;1.5702,7.5173,0;.1682,6.3526,0;-.7711,6.0096,0;-.1299,5.7114,0;-4.513,5.6069,0;-3.7483,6.2512,0;-.1822,12.2255,0;-1.1821,12.2154,0;4.7245,4.6917,0;-1.9551,-1.2359,0;3.3382,3.4534,0;.9521,-1.8113,0;6.3988,2.7111,0;-4.9634,1.3578,0;7.3623,-.0915,0;-5.9186,4.1633,0;3.971,2.7125,0;-2.5356,1.3492,0;-5.2672,6.606,0;-.2365,10.9749,0;
DuplicatesChEBI191564
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191564.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191564.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191564.sdf