CompChem-Database: details for selected entry

ChEBI189927_s0 (104040)

FormulaC52H86O20
MW1031.24
InChIKeyMKFBJAPUHISATM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms72
Number_Rings9
Number_Bonds166
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers28
ONatoms20
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.8
logP-0.2853
PSA316.6
MR253.64
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-903.0256
PM7_Total_Energy_ev-13454.26854
PM7_Electronic_Energy_ev-199505.22198
PM7_Dipole_Debye8.94368
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.122
PM7_LUMO_Energy_ev0.916
PM7_COSMO_Area_square_ang838.54
PM7_COSMO_Volue_cubic_ang1237
PM7_Electron_Affinity_ev-0.916
PM7_Ionization_Energy_ev9.122
PM7_Energy_Gap_ev10.038
PM7_Global_Hardness_ev5.019
PM7_Global_Softness_ev0.19924287706714486
PM7_Chemical_Potential_ev-4.103
PM7_Electronigativity_ev4.103
PM7_Back_Donation_Energy_ev-1.25475
PM7_Electrophilicity_ev1.6770879657302251
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-9-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@@H]2O)C)C)C)[C@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3
InChI_3D1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3/t23-,25+,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,48-,49-,50+,51+,52+/m0/s1
AuxInfo1/0/N:43,48,49,45,46,50,44,47,1,3,4,5,8,7,9,6,10,11,51,12,13,52,31,2,14,19,20,32,16,15,18,17,25,21,22,26,23,27,28,24,29,30,33,34,35,36,41,38,39,42,37,40,67,68,58,59,57,63,60,61,64,62,65,66,53,54,55,56,69,70,72,71/E:(2,3)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;;;;s2s10;s3;s4;s5;s11;s12;s13;s19;s20;;;s23;s24;s21;s23;s22;s24;s25;s26;s27;s28;s29;s30;s2s6;s9s14s18;s8s15s16;s7s15s37;s10s11;s16s17;s31;s37;s38;s39;s40;s41;s41;s42;s32;s42;s12s33;s13s35;s31s34;s32s36;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s51;s52;s17s35;s24s33;s30s34;s29s36;s1;s3;s3;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;s43;s43;s43;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;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:10.0345,-2.3172,0;11.0272,-2.5038,0;9.6973,-1.3634,0;11.6864,.9409,0;8.7093,1.4895,0;12.7034,-1.9251,0;12.0182,-.017,0;9.045,.5461,0;13.0358,-2.8934,0;10.6911,-4.2377,0;12.0269,-5.4017,0;-.8675,1.5027,0;7.3043,5.3608,0;11.3598,-3.4666,0;10.3603,-.5889,0;10.684,1.1253,0;9.3638,2.2575,0;12.7002,-4.6321,0;-.8675,.4975,0;6.3153,5.5403,0;;5.6709,4.7755,0;5.049,-.7419,0;1.5589,3.3794,0;4.1844,-1.2444,0;1.559,4.3794,0;.8675,.4975,0;5.0519,.2581,0;6.0055,3.8331,0;2.422,2.8743,0;3.3139,-.7418,0;2.431,4.8794,0;.8675,1.5027,0;4.1814,.7607,0;6.9945,3.6537,0;3.294,3.3743,0;11.6912,-1.7355,0;12.3648,-3.6641,0;10.0282,.3633,0;11.3558,-.7819,0;11.0219,-5.2017,0;10.3515,2.0717,0;2.7186,-2.3875,0;10.7087,-1.5493,0;11.7087,-4.4187,0;9.6964,1.3067,0;11.0291,.1633,0;10.9855,-6.9513,0;9.2928,-5.4717,0;10.3714,3.8216,0;3.0731,5.6461,0;12.0782,2.356,0;0,2.0104,0;7.649,4.4166,0;3.308,.2633,0;3.303,4.3794,0;13.7995,-5.9937,0;-1.4629,-1.1481,0;4.8024,6.4199,0;.642,-.7667,0;4.8019,4.2807,0;6.7727,-.4397,0;5.3119,-2.5828,0;-.1647,4.0773,0;1.8525,.6702,0;5.3949,1.1975,0;3.7151,6.4128,0;13.0649,2.5185,0;7.8561,3.146,0;1.2132,2.441,0;3.5416,1.5293,0;4.28,3.5412,0;9.7092,-2.6969,0;9.262,-1.6093,0;9.3796,-.9773,0;11.6915,1.4409,0;12.1799,1.0214,0;8.2745,1.2427,0;8.3908,1.8749,0;12.7101,-1.4252,0;13.1972,-1.8461,0;12.4551,.2262,0;12.3336,-.405,0;9.0407,.0461,0;8.5519,.4631,0;13.4734,-2.6514,0;13.3502,-3.2823,0;10.2537,-4.4799,0;10.3763,-3.8492,0;12.4546,-5.6607,0;11.8458,-5.8678,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.3058,5.8608,0;7.7968,5.4471,0;11.6881,-3.0894,0;9.869,-.4964,0;10.1926,1.218,0;9.5396,2.7256,0;13.1374,-4.3896,0;-1.36,.5838,0;6.4881,6.0094,0;-.321,-.3833,0;5.351,5.1598,0;5.2205,-1.2116,0;1.0667,3.4672,0;3.8634,-1.6278,0;1.3889,4.8496,0;1.0376,.0273,0;5.5442,.1704,0;6.0025,3.3331,0;2.0988,2.4928,0;2.8212,-.6569,0;2.11,5.2628,0;1.3597,1.4149,0;4.5035,1.1431,0;6.8203,3.185,0;3.4627,2.9036,0;3.1888,-2.5575,0;2.5485,-2.8576,0;2.2484,-2.2174,0;10.6156,-2.0406,0;10.2174,-1.4563,0;10.8018,-1.0581,0;12.0861,-4.7468,0;11.3314,-4.0907,0;11.3807,-4.796,0;10.1681,1.4726,0;9.2247,1.1408,0;9.5305,1.7784,0;10.5565,-.0001,0;11.5017,.3266,0;10.8657,.6358,0;11.4854,-6.9617,0;10.4857,-6.941,0;10.9752,-7.4512,0;9.37,-5.9657,0;9.2157,-4.9777,0;8.7988,-5.5488,0;10.8714,3.8159,0;9.8715,3.8272,0;10.3771,4.3215,0;2.6897,5.9671,0;3.4564,5.3251,0;12.1595,1.8627,0;11.997,2.8494,0;14.2934,-5.9162,0;-1.9551,-1.2359,0;4.8039,6.9199,0;.4706,-1.2363,0;4.3704,4.5332,0;7.0938,-.823,0;5.1418,-3.053,0;-.4857,4.4607,0;2.0239,1.1399,0;5.8873,1.2838,0;3.5436,6.8824,0;13.382,2.1319,0;
DuplicatesChEBI189927_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189927_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189927_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189927_s0.sdf