CompChem-Database: details for selected entry

ChEBI5639 (2411)

FormulaC53H86O21
MW1059.25
InChIKeyGAMQIEGJRMEAEJ-CUZRLNRENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds168
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers28
ONatoms21
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.19
logP0.1955
PSA333.67
MR259.057
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-956.08121
PM7_Total_Energy_ev-13873.42904
PM7_Electronic_Energy_ev-203647.22638
PM7_Dipole_Debye4.97889
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.057
PM7_LUMO_Energy_ev0.467
PM7_COSMO_Area_square_ang889.24
PM7_COSMO_Volue_cubic_ang1279.39
PM7_Electron_Affinity_ev-0.467
PM7_Ionization_Energy_ev9.057
PM7_Energy_Gap_ev9.524
PM7_Global_Hardness_ev4.762
PM7_Global_Softness_ev0.20999580008399832
PM7_Chemical_Potential_ev-4.295
PM7_Electronigativity_ev4.295
PM7_Back_Donation_Energy_ev-1.1905
PM7_Electrophilicity_ev1.9368988870222597
OPENEYE_Name(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILESO[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C
InChI1/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/f/h65H
InChI_3D1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1
AuxInfo1/1/N:44,45,49,50,51,52,47,48,46,1,4,5,6,9,8,10,7,11,12,13,53,31,32,2,14,19,33,16,15,18,17,24,25,20,21,22,27,28,29,30,26,23,34,35,36,37,3,42,43,40,41,38,39,61,60,65,66,62,63,64,67,68,69,70,54,59,55,74,56,57,58,71,73,72/E:(3,4)(5,6)(65,66)/F:44,45,49,50,51,52,47,48,46,1,4,5,6,9,8,10,7,11,12,13,53,31,32,2,14,19,33,16,15,18,17,24,25,20,21,22,27,28,29,30,26,23,34,35,36,37,3,42,43,40,41,38,39,61,60,65,66,62,63,64,67,68,69,70,59,54,55,74,56,57,58,71,73,72/E:(3,4)(5,6)/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;s2s11;s4;s5;s6;s12;s13;s19;;;;s21;s23;s22;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s2s12;s3s7s14s18;s9s15s16;s8s15s38;s10s11;s16s17;s31;s32;s38;s40;s41;s42;s42;s43;s43;s33;d3;s13s34;s31s35;s32s37;s33s36;s3;s18;s19;s20;s21;s22;s24;s25;s27;s28;s29;s30;s17s36;s23s35;s26s37;s34s53;s1;s4;s4;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;s51;s52;s52;s52;s53;s53;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:-3.1128,7.3125,0;-3.4512,8.2642,0;-5.4006,11.0512,0;-2.1183,7.1274,0;-.1505,9.45,0;.8534,6.594,0;-5.8133,9.5867,0;-1.1483,9.6291,0;-.1307,6.7793,0;-6.4692,8.8022,0;-5.1119,7.6632,0;-3.1396,10.01,0;-.8675,1.5027,0;-4.454,8.4435,0;-1.4561,7.9026,0;.1872,8.4883,0;1.5105,7.3598,0;-4.1478,10.1881,0;-.8675,.4975,0;;8.5226,1.7008,0;3.6397,4.3074,0;4.9193,.7702,0;8.188,2.6432,0;4.0546,.2677,0;2.7722,3.81,0;.8675,.4975,0;7.8783,.9361,0;3.6485,5.3074,0;4.9222,1.7702,0;7.1989,2.8226,0;3.1841,.7703,0;1.9046,4.3177,0;.8675,1.5027,0;6.8892,1.1155,0;2.781,5.8151,0;4.0517,2.2728,0;-2.7953,9.0394,0;-4.805,9.4056,0;-.4638,7.7222,0;-1.8011,8.856,0;-6.1156,7.8404,0;1.1737,8.3067,0;7.8088,4.4629,0;2.5888,-.8753,0;-2.4589,8.0977,0;.5196,7.5408,0;-.8168,8.68,0;-7.8384,7.533,0;-6.114,6.0904,0;2.8993,8.5979,0;1.1867,10.0566,0;1.5589,3.3794,0;-4.7564,11.8161,0;0,2.0104,0;6.5445,2.0597,0;3.1782,1.7754,0;1.9046,5.3229,0;-6.3851,11.2266,0;-3.5487,11.8323,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.6422,.3558,0;5.3652,4.5994,0;9.9134,2.9352,0;5.1821,-1.0708,0;1.8525,.6702,0;7.2732,-.706,0;4.2584,6.9477,0;5.2652,2.7095,0;2.1458,6.5875,0;5.9042,.9428,0;3.4119,3.0414,0;1.2132,2.441,0;-3.4375,6.9322,0;-2.2936,6.6592,0;-1.6875,6.8735,0;.3426,9.5326,0;-.1476,9.95,0;.677,6.1262,0;1.2835,6.3392,0;-5.6416,10.0563,0;-6.2464,9.8366,0;-.9759,10.0984,0;-1.5806,9.8805,0;-.624,6.6975,0;-.1361,6.2793,0;-6.7914,9.1844,0;-6.9015,8.551,0;-5.2834,7.1935,0;-4.6793,7.4124,0;-2.6468,10.0941,0;-3.1382,10.51,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-4.1323,8.8262,0;-1.2884,7.4315,0;.355,8.0173,0;1.9457,7.6061,0;-4.5808,10.4383,0;-1.36,.5838,0;-.321,-.3833,0;8.9571,1.9483,0;3.8084,3.8367,0;5.0907,.3005,0;8.1909,3.1432,0;3.7336,-.1157,0;2.4489,3.4286,0;1.0376,.0273,0;8.3105,.6848,0;4.1402,5.2167,0;5.4144,1.6824,0;6.7681,3.0765,0;2.6914,.8552,0;1.4124,4.4055,0;1.3597,1.4149,0;6.8877,.6155,0;3.1054,6.1956,0;4.3738,2.6552,0;8.2774,4.2887,0;7.3401,4.6372,0;7.983,4.9316,0;3.059,-1.0454,0;2.4187,-1.3455,0;2.1186,-.7052,0;-2.9298,7.9295,0;-1.988,8.2659,0;-2.2907,7.6268,0;.4289,7.0491,0;.6103,8.0325,0;1.0113,7.4501,0;-.9048,8.1878,0;-.7287,9.1721,0;-.3246,8.5919,0;-7.9263,8.0252,0;-7.7506,7.0407,0;-8.3307,7.4451,0;-6.614,6.0899,0;-5.614,6.0908,0;-6.1136,5.5904,0;2.9825,8.1049,0;2.8161,9.0909,0;3.3923,8.6811,0;1.6867,10.0529,0;.6867,10.0603,0;1.1904,10.5566,0;2.0281,3.2065,0;1.0898,3.5522,0;-6.5552,11.6967,0;-3.0563,11.919,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.1349,.4407,0;5.684,4.2142,0;10.0877,3.4039,0;5.012,-1.5409,0;2.0239,1.1399,0;7.5931,-1.0903,0;4.7513,7.0312,0;5.7576,2.7959,0;
DuplicatesChEBI5639
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5639.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5639.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5639.sdf