CompChem-Database: details for selected entry

ChEBI27445 (7607)

FormulaC36H62O31
MW990.87
InChIKeyDJMVHSOAUQHPSN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms67
Number_Rings5
Number_Bonds133
Rotat_Bonds40
Unbranched_Chain2
Chiral_Centers29
ONatoms31
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors31
Lipinski_HB_Donors20
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-11.3
logP-14.2578
PSA513.97
MR198.882
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1300.87023
PM7_Total_Energy_ev-14410.92248
PM7_Electronic_Energy_ev-193073.28152
PM7_Dipole_Debye12.20687
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.787
PM7_LUMO_Energy_ev0.533
PM7_COSMO_Area_square_ang760.15
PM7_COSMO_Volue_cubic_ang1082.18
PM7_Electron_Affinity_ev-0.533
PM7_Ionization_Energy_ev9.787
PM7_Energy_Gap_ev10.32
PM7_Global_Hardness_ev5.16
PM7_Global_Softness_ev0.1937984496124031
PM7_Chemical_Potential_ev-4.627
PM7_Electronigativity_ev4.627
PM7_Back_Donation_Energy_ev-1.29
PM7_Electrophilicity_ev2.074528003875969
OPENEYE_Name(2~{R},3~{R},4~{R},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal
SMILESC(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILESOC[C@H]([C@H]([C@@H]([C@H](C=O)O)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[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
InChI1/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2
InChI_3D1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/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+/m0/s1
AuxInfo1/0/N:1,32,27,31,28,30,29,33,34,17,21,18,20,19,35,7,2,6,3,5,4,12,16,13,15,14,36,8,11,9,10,22,26,23,25,24,37,59,54,58,55,57,56,60,61,62,48,43,47,44,46,45,49,53,50,52,51,38,42,39,41,40,67,63,66,64,65/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s4;s5;s6;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;;s1;s32;s33;s34s35;d1;s17s22;s18s23;s19s24;s20s25;s21s26;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s27;s28;s29;s30;s31;s32;s33;s34;s35;s8s22;s9s23;s10s24;s11s25;s26s36;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:9.7045,18.6717,0;;2.6828,3.5806,0;5.3865,7.1453,0;8.1111,10.6941,0;10.8565,14.2269,0;-.8675,.4975,0;1.8182,4.0831,0;4.5249,7.6529,0;7.2525,11.2068,0;10.001,14.7446,0;.8675,.4975,0;3.5532,4.073,0;6.2598,7.6326,0;8.9873,11.1763,0;11.7355,14.7039,0;-.8675,1.5027,0;1.8241,5.0883,0;4.5367,8.6581,0;7.2702,12.2119,0;10.0246,15.7495,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;9.005,12.1813,0;11.7591,15.7088,0;-1.4725,3.1448,0;1.2288,6.7339,0;3.951,10.3072,0;6.6942,13.8643,0;8.295,15.4828,0;14.3543,16.8334,0;10.6344,18.304,0;13.4243,17.2011,0;11.5644,17.9364,0;12.4944,17.5687,0;8.9211,18.0501,0;0,2.0104,0;2.6946,5.5909,0;5.4101,9.1556,0;8.1465,12.7042,0;10.9037,16.2367,0;1.1236,-1.3417,0;3.7985,2.2323,0;6.4943,5.7905,0;9.2109,9.3329,0;11.9483,12.8592,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;7.9869,7.9145,0;10.716,11.4481,0;12.7242,14.8534,0;-1.8182,4.0831,0;.8886,7.6743,0;3.6164,11.2495,0;6.3651,14.8086,0;7.3067,15.3304,0;15.2843,16.4658,0;10.2668,17.3741,0;13.0567,16.2711,0;11.9321,18.8663,0;1.2132,2.441,0;3.9103,6.0144,0;6.6283,9.5719,0;9.3671,13.1134,0;12.1267,16.6388,0;9.6312,19.1663,0;-.321,-.3833,0;2.3595,3.1991,0;5.061,6.7658,0;7.7834,10.3165,0;10.5266,13.8512,0;-1.36,.5838,0;1.3262,4.1724,0;4.0335,7.7451,0;6.7616,11.3018,0;9.5106,14.8425,0;1.0376,.0273,0;3.7205,3.6018,0;6.4244,7.1604,0;9.1491,10.7032,0;11.8945,14.2298,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0435,8.5761,0;6.7765,12.1327,0;9.8628,16.2226,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5441,0;9.4956,12.0849,0;12.2491,15.6095,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;6.2221,13.6998,0;7.1664,14.0289,0;8.2188,15.9769,0;8.3712,14.9886,0;14.5381,17.2984,0;14.1705,16.3685,0;10.8183,18.769,0;13.6082,17.6661,0;11.3806,17.4714,0;12.6782,18.0337,0;.9521,-1.8113,0;3.6242,1.7637,0;6.3173,5.3229,0;9.0312,8.8663,0;11.7659,12.3937,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;8.3034,7.5275,0;11.0303,11.0592,0;13.0362,14.4626,0;-2.311,4.168,0;.3963,7.7621,0;3.1247,11.3402,0;5.8739,14.9022,0;6.9936,15.7202,0;15.676,16.7766,0;9.7722,17.3008,0;13.3675,15.8794,0;11.6213,19.258,0;
DuplicatesChEBI27445
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27445.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27445.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27445.sdf