CompChem-Database: details for selected entry

ChEBI3524 (1344)

FormulaC42H72O36
MW1153.01
InChIKeyBNABBHGYYMZMOA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms78
Number_Rings7
Number_Bonds156
Rotat_Bonds42
Unbranched_Chain2
Chiral_Centers35
ONatoms36
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors23
OpenEye_HB_Acceptors36
Lipinski_HB_Donors23
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-13.14
logP-16.2762
PSA585.28
MR230.036
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1504.12908
PM7_Total_Energy_ev-16758.56595
PM7_Electronic_Energy_ev-208668.72936
PM7_Dipole_Debye33.37552
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.921
PM7_LUMO_Energy_ev-0.054
PM7_COSMO_Area_square_ang964.89
PM7_COSMO_Volue_cubic_ang1212.29
PM7_Electron_Affinity_ev0.054
PM7_Ionization_Energy_ev9.921
PM7_Energy_Gap_ev9.867
PM7_Global_Hardness_ev4.9335
PM7_Global_Softness_ev0.2026958548697679
PM7_Chemical_Potential_ev-4.9875
PM7_Electronigativity_ev4.9875
PM7_Back_Donation_Energy_ev-1.233375
PM7_Electrophilicity_ev2.5210455305564
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)OC6C(C(C(OC6CO)OC7C(C(C(OC7CO)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2
InChI_3D1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+/m1/s1
AuxInfo1/0/N:36,37,38,40,39,42,41,22,23,24,26,25,28,27,8,1,2,3,5,4,7,6,16,15,18,17,21,19,20,9,10,12,11,14,13,29,30,32,31,34,33,35,66,67,68,70,69,72,71,57,50,51,52,54,53,56,55,59,58,61,60,64,62,63,65,44,43,46,45,49,47,48,74,73,76,75,78,77/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s6;s7;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s17;s18;s19;s21;s20;s22;s23;s24;s25;s26;s27;s28;s22s30;s23s29;s24s31;s26s32;s25s33;s27s35;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s21;s29;s36;s37;s38;s39;s40;s41;s42;s10s30;s9s32;s11s31;s12s34;s13s33;s14s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;/rC:;16.4093,21.2438,0;2.6828,3.5806,0;5.3865,7.1453,0;13.6226,17.7435,0;8.1111,10.6941,0;10.8565,14.2269,0;-.8675,.4975,0;15.5599,21.7715,0;1.8182,4.0831,0;4.5249,7.6529,0;12.7701,18.2662,0;7.2525,11.2068,0;10.001,14.7446,0;.8675,.4975,0;17.2938,21.7104,0;3.5532,4.073,0;14.5044,18.2153,0;6.2598,7.6326,0;8.9873,11.1763,0;11.7355,14.7039,0;-.8675,1.5027,0;15.5953,22.7761,0;1.8241,5.0883,0;4.5367,8.6581,0;12.7996,19.271,0;7.2702,12.2119,0;10.0246,15.7495,0;17.3292,22.715,0;.8675,1.5027,0;3.5591,5.0781,0;14.5339,19.2201,0;6.2716,8.6377,0;11.7591,15.7088,0;9.005,12.1813,0;-1.4725,3.1448,0;15.0485,24.4385,0;1.2288,6.7339,0;3.951,10.3072,0;12.243,20.9301,0;6.6942,13.8643,0;9.4583,17.4054,0;0,2.0104,0;16.4801,23.2529,0;2.6946,5.5909,0;13.6816,19.753,0;5.4101,9.1556,0;8.1465,12.7042,0;10.9037,16.2367,0;1.1236,-1.3417,0;17.485,19.8634,0;3.7985,2.2323,0;6.4943,5.7905,0;14.7064,16.3694,0;9.2109,9.3329,0;11.9483,12.8592,0;-1.4629,-1.1481,0;2.5912,.7997,0;19.0271,21.9518,0;5.2786,4.365,0;16.2362,18.4668,0;7.9869,7.9145,0;10.716,11.4481,0;13.4658,14.9656,0;17.7077,23.6406,0;-1.8182,4.0831,0;14.736,25.3884,0;.8886,7.6743,0;3.6164,11.2495,0;11.925,21.8782,0;6.3651,14.8086,0;9.1347,18.3516,0;1.2132,2.441,0;14.907,20.1479,0;3.9103,6.0144,0;12.1267,16.6388,0;6.6283,9.5719,0;9.3671,13.1134,0;-.321,-.3833,0;16.075,20.872,0;2.3595,3.1991,0;5.061,6.7658,0;13.2905,17.3697,0;7.7834,10.3165,0;10.5266,13.8512,0;-1.36,.5838,0;15.0707,21.8751,0;1.3262,4.1724,0;4.0335,7.7451,0;12.2804,18.367,0;6.7616,11.3018,0;9.5106,14.8425,0;1.0376,.0273,0;17.4472,21.2345,0;3.7205,3.6018,0;14.6606,17.7403,0;6.4244,7.1604,0;9.1491,10.7032,0;11.8945,14.2298,0;-1.3597,1.4149,0;15.1002,22.7057,0;1.3314,5.0034,0;4.0435,8.5761,0;12.305,19.1977,0;6.7765,12.1327,0;9.5304,15.6733,0;17.818,22.6099,0;1.3597,1.4149,0;4.0508,4.9875,0;15.0233,19.1179,0;6.7628,8.5441,0;12.2491,15.6095,0;9.4956,12.0849,0;-1.9417,2.9719,0;-1.0033,3.3177,0;14.5735,24.2822,0;15.5234,24.5947,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;11.769,20.7711,0;12.7171,21.0891,0;6.2221,13.6998,0;7.1664,14.0289,0;8.9852,17.2436,0;9.9314,17.5672,0;.9521,-1.8113,0;17.2971,19.4,0;3.6242,1.7637,0;6.3173,5.3229,0;14.5212,15.905,0;9.0312,8.8663,0;11.7659,12.3937,0;-1.9551,-1.2359,0;2.9122,.4164,0;19.3344,21.5574,0;5.5974,3.9798,0;16.5458,18.0742,0;8.3034,7.5275,0;11.0303,11.0592,0;13.7778,14.5748,0;17.4016,24.0359,0;-2.311,4.168,0;14.2465,25.4906,0;.3963,7.7621,0;3.1247,11.3402,0;11.435,21.9775,0;5.8739,14.9022,0;8.6441,18.448,0;
DuplicatesChEBI3524;ChEBI61954;ChEBI143183_s0;ChEBI147800;ChEBI155810
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3524.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3524.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3524.sdf