CompChem-Database: details for selected entry

ChEBI191660 (105434)

FormulaC62H94O29
MW1303.41
InChIKeyBJFNIGZQPQQAFL-GRYLQIFONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms185
Number_Heavy_Atoms91
Number_Rings9
Number_Bonds193
Rotat_Bonds33
Unbranched_Chain2
Chiral_Centers31
ONatoms29
HB_Donor13
HB_Acceptor18
OpenEye_HB_Donors13
OpenEye_HB_Acceptors25
Lipinski_HB_Donors13
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP0.04
logP-2.0804
PSA449.87
MR307.062
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1264.09144
PM7_Total_Energy_ev-17448.1104
PM7_Electronic_Energy_ev-287103.01045
PM7_Dipole_Debye4.51104
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.269
PM7_LUMO_Energy_ev0.15
PM7_COSMO_Area_square_ang985.86
PM7_COSMO_Volue_cubic_ang1525.56
PM7_Electron_Affinity_ev-0.15
PM7_Ionization_Energy_ev9.269
PM7_Energy_Gap_ev9.419
PM7_Global_Hardness_ev4.7095
PM7_Global_Softness_ev0.21233676611105212
PM7_Chemical_Potential_ev-4.5595
PM7_Electronigativity_ev4.5595
PM7_Back_Donation_Energy_ev-1.177375
PM7_Electrophilicity_ev2.2071387886187495
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{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})-8,9-diacetoxy-4-formyl-8~{a}-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-10-[(~{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]-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-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=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)(C=O)C)C)C)OC(=O)C)CO)OC(=O)C)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[C@@H]2OC[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]([C@]2(C)C=O)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)OC(=O)/C(=CC)/C)CO)OC(=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/f/h78H
InChI_3D1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1
AuxInfo1/1/N:50,51,52,53,58,59,56,55,57,54,3,1,10,11,12,14,13,15,16,60,61,17,4,62,5,8,9,2,18,24,38,39,21,20,22,23,26,30,31,27,28,32,33,25,29,19,34,35,37,36,7,6,40,41,42,43,49,46,45,47,44,48,82,83,63,84,66,67,73,75,78,79,76,77,80,81,74,65,72,64,68,86,87,70,71,88,89,69,90,91,85/E:(5,6)(78,79)/F:50,51,52,53,58,59,56,55,57,54,3,1,10,11,12,14,13,15,16,60,61,17,4,62,5,8,9,2,18,24,38,39,21,20,22,23,26,30,31,27,28,32,33,25,29,19,34,35,37,36,7,6,40,41,42,43,49,46,45,47,44,48,82,83,63,84,66,67,73,75,78,79,76,77,80,81,74,72,65,64,68,86,87,70,71,88,89,69,90,91,85/E:(5,6)/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s5;;;;s1;;;s11;s12;;;;s2s15;s7;s10;s11;s12;s16;s17;s19;s24;;;s25;s27;s28;s27;s28;s26;s29;;s36;s30;s31;s32;s33;s34;s35;s2s16;s4s21s22;s14s20s21;s13s20s44;s18s23s36;s15s37;s3;s5;s8;s9;s44;s45;s46;s47;s49;s49;s38;s39;s48;d4;d6;d7;d8;d9;s17s42;s19s43;s38s40;s39s41;s7;s24;s25;s26;s27;s28;s30;s31;s32;s33;s60;s61;s62;s6s37;s8s23;s9s36;s22s43;s29s42;s34s40;s35s41;s1;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s61;s61;s62;s62;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;/rC:-2.4301,11.184,0;-1.5524,11.7027,0;-2.7037,18.6922,0;-.3014,6.1811,0;-3.0352,17.7487,0;-2.384,16.9899,0;3.594,5.3787,0;1.5126,13.8484,0;.8665,16.0552,0;-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;;6.05,1.1072,0;-3.8708,3.0881,0;1.5589,3.3794,0;6.0559,.1071,0;-3.8737,4.0881,0;5.1839,1.6071,0;-3.0062,2.5855,0;.8675,.4975,0;.5744,3.555,0;-.7011,14.2234,0;-1.5758,14.7185,0;5.1869,-.398,0;-3.0031,4.5907,0;4.3149,1.1019,0;-2.1356,3.0881,0;.8675,1.5027,0;.2353,4.5013,0;-.6727,11.1985,0;-.6445,7.1204,0;-1.5364,8.6564,0;-.6634,10.1876,0;-.6922,13.2204,0;-2.4433,14.2031,0;-3.355,19.451,0;-4.0181,17.5641,0;2.1629,13.0888,0;1.2004,16.9978,0;-1.5356,10.6931,0;1.078,7.4291,0;-1.5342,7.6564,0;-.656,9.1876,0;-4.1627,13.8774,0;-2.7971,15.1384,0;4.0713,-1.7463,0;-4.1307,5.929,0;-.6821,12.2205,0;.6836,6.0086,0;-1.4012,17.1745,0;3.9425,6.316,0;1.8453,14.7915,0;1.5159,15.2947,0;0,2.0104,0;.8806,5.2719,0;4.312,.0968,0;-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;6.6453,2.7528,0;-4.4709,1.4442,0;7.7778,.4195,0;-5.5965,3.7809,0;4.5396,2.3719,0;-2.3641,1.8189,0;3.4338,-2.5168,0;-4.7749,6.6938,0;-.672,11.2205,0;-2.7155,16.0464,0;.5296,13.665,0;-.1168,15.873,0;-.4068,5.2679,0;1.2132,2.441,0;2.5912,.7997,0;-1.1502,3.2579,0;-2.8657,11.4295,0;-2.2123,18.7845,0;-.6224,5.7977,0;-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;6.5428,1.0223,0;-4.3633,3.1744,0;1.9905,3.1268,0;6.2288,-.362,0;-4.0451,4.5578,0;5.5049,1.9905,0;-3.3283,2.2031,0;1.0376,.0273,0;.573,3.055,0;-.2079,14.1409,0;-1.2581,15.1046,0;5.5101,-.7795,0;-2.6833,4.975,0;4.1434,1.5716,0;-1.9656,2.6179,0;1.3597,1.4149,0;-.1985,4.2525,0;-3.7344,19.1254,0;-2.9756,19.7766,0;-3.6806,19.8304,0;-3.9258,17.0727,0;-4.1104,18.0555,0;-4.5095,17.4718,0;1.7831,12.7636,0;2.5428,13.414,0;2.4881,12.709,0;1.6717,16.8308,0;.729,17.1647,0;1.3673,17.4691,0;-1.283,10.2617,0;-1.7883,11.1246,0;-1.9671,10.4405,0;.9898,7.9213,0;1.1662,6.9369,0;1.5702,7.5173,0;-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;4.4565,-2.0651,0;3.686,-1.4276,0;-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;7.1375,2.8406,0;-4.9634,1.3578,0;8.1011,.038,0;-5.9186,4.1633,0;4.7097,2.8421,0;-2.5356,1.3492,0;3.608,-2.9855,0;-5.2672,6.606,0;-.2365,10.9749,0;
DuplicatesChEBI191660
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191660.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191660.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191660.sdf