CompChem-Database: details for selected entry

ChEBI49542 (14252)

FormulaC48H82O41
MW1315.15
InChIKeyRUJILUJOOCOSRO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms89
Number_Rings8
Number_Bonds178
Rotat_Bonds48
Unbranched_Chain2
Chiral_Centers40
ONatoms41
HB_Donor26
HB_Acceptor26
OpenEye_HB_Donors26
OpenEye_HB_Acceptors41
Lipinski_HB_Donors26
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-14.88
logP-18.452
PSA664.43
MR262.42
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1712.39265
PM7_Total_Energy_ev-19106.57704
PM7_Electronic_Energy_ev-249246.8151
PM7_Dipole_Debye38.67799
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.905
PM7_LUMO_Energy_ev-0.072
PM7_COSMO_Area_square_ang1093.9
PM7_COSMO_Volue_cubic_ang1369.64
PM7_Electron_Affinity_ev0.072
PM7_Ionization_Energy_ev9.905
PM7_Energy_Gap_ev9.833
PM7_Global_Hardness_ev4.9165
PM7_Global_Softness_ev0.20339672531272246
PM7_Chemical_Potential_ev-4.9885
PM7_Electronigativity_ev4.9885
PM7_Back_Donation_Energy_ev-1.229125
PM7_Electrophilicity_ev2.5307772043120105
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})-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-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)OC8C(C(C(OC8CO)O)O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37)62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4-52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2
InChI_3D1S/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37)62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4-52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,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+,43+,44+,45+,46+,47+,48+/m1/s1
AuxInfo1/0/N:41,42,43,45,44,47,46,48,25,26,27,29,28,31,30,32,9,1,2,3,5,4,7,6,8,18,17,20,19,23,21,24,22,10,11,13,12,15,14,16,33,34,36,35,38,37,40,39,75,76,77,79,78,81,80,82,65,57,58,59,61,60,63,62,64,67,66,69,68,72,70,73,71,74,50,49,52,51,55,53,56,54,84,83,86,85,89,87,88/rA:171cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s20;s21;s23;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s25s34;s26s33;s27s35;s29s36;s28s37;s30s39;s31s38;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s22;s23;s24;s33;s41;s42;s43;s44;s45;s46;s47;s48;s11s34;s10s36;s12s35;s13s38;s14s37;s16s39;s15s40;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;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;/rC:;19.2165,24.7276,0;2.6828,3.5806,0;5.3865,7.1453,0;16.4093,21.2438,0;8.1111,10.6941,0;13.6226,17.7435,0;10.8565,14.2269,0;-.8675,.4975,0;18.3702,25.2604,0;1.8182,4.0831,0;4.5249,7.6529,0;15.5599,21.7715,0;7.2525,11.2068,0;12.7701,18.2662,0;10.001,14.7446,0;.8675,.4975,0;20.1037,25.1891,0;3.5532,4.073,0;17.2938,21.7104,0;6.2598,7.6326,0;8.9873,11.1763,0;14.5044,18.2153,0;11.7355,14.7039,0;-.8675,1.5027,0;18.4114,26.2647,0;1.8241,5.0883,0;4.5367,8.6581,0;15.5953,22.7761,0;7.2702,12.2119,0;12.7996,19.271,0;10.0246,15.7495,0;20.145,26.1935,0;.8675,1.5027,0;3.5591,5.0781,0;17.3292,22.715,0;6.2716,8.6377,0;14.5339,19.2201,0;9.005,12.1813,0;11.7591,15.7088,0;-1.4725,3.1448,0;17.8744,27.9303,0;1.2288,6.7339,0;3.951,10.3072,0;15.0485,24.4385,0;6.6942,13.8643,0;12.243,20.9301,0;9.4583,17.4054,0;0,2.0104,0;19.2991,26.7364,0;2.6946,5.5909,0;16.4801,23.2529,0;5.4101,9.1556,0;8.1465,12.7042,0;13.6816,19.753,0;10.9037,16.2367,0;1.1236,-1.3417,0;20.284,23.341,0;3.7985,2.2323,0;6.4943,5.7905,0;17.485,19.8634,0;9.2109,9.3329,0;14.7064,16.3694,0;11.9483,12.8592,0;-1.4629,-1.1481,0;2.5912,.7997,0;21.8384,25.4203,0;5.2786,4.365,0;19.0271,21.9518,0;7.9869,7.9145,0;10.716,11.4481,0;16.2362,18.4668,0;13.4658,14.9656,0;20.5289,27.1168,0;-1.8182,4.0831,0;17.5675,28.882,0;.8886,7.6743,0;3.6164,11.2495,0;14.736,25.3884,0;6.3651,14.8086,0;11.925,21.8782,0;9.1347,18.3516,0;1.2132,2.441,0;17.7077,23.6406,0;3.9103,6.0144,0;14.907,20.1479,0;6.6283,9.5719,0;9.3671,13.1134,0;12.1267,16.6388,0;-.321,-.3833,0;18.88,24.3578,0;2.3595,3.1991,0;5.061,6.7658,0;16.075,20.872,0;7.7834,10.3165,0;13.2905,17.3697,0;10.5266,13.8512,0;-1.36,.5838,0;17.8816,25.3669,0;1.3262,4.1724,0;4.0335,7.7451,0;15.0707,21.8751,0;6.7616,11.3018,0;12.2804,18.367,0;9.5106,14.8425,0;1.0376,.0273,0;20.2543,24.7123,0;3.7205,3.6018,0;17.4472,21.2345,0;6.4244,7.1604,0;9.1491,10.7032,0;14.6606,17.7403,0;11.8945,14.2298,0;-1.3597,1.4149,0;17.916,26.1972,0;1.3314,5.0034,0;4.0435,8.5761,0;15.1002,22.7057,0;6.7765,12.1327,0;12.305,19.1977,0;9.5304,15.6733,0;20.6332,26.0855,0;1.3597,1.4149,0;4.0508,4.9875,0;17.818,22.6099,0;6.7628,8.5441,0;15.0233,19.1179,0;9.4956,12.0849,0;12.2491,15.6095,0;-1.9417,2.9719,0;-1.0033,3.3177,0;17.3985,27.7768,0;18.3503,28.0837,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;14.5735,24.2822,0;15.5234,24.5947,0;6.2221,13.6998,0;7.1664,14.0289,0;11.769,20.7711,0;12.7171,21.0891,0;8.9852,17.2436,0;9.9314,17.5672,0;.9521,-1.8113,0;20.0934,22.8787,0;3.6242,1.7637,0;6.3173,5.3229,0;17.2971,19.4,0;9.0312,8.8663,0;14.5212,15.905,0;11.7659,12.3937,0;-1.9551,-1.2359,0;2.9122,.4164,0;22.1434,25.0241,0;5.5974,3.9798,0;19.3344,21.5574,0;8.3034,7.5275,0;11.0303,11.0592,0;16.5458,18.0742,0;13.7778,14.5748,0;20.2251,27.5139,0;-2.311,4.168,0;17.0787,28.9871,0;.3963,7.7621,0;3.1247,11.3402,0;14.2465,25.4906,0;5.8739,14.9022,0;11.435,21.9775,0;8.6441,18.448,0;
DuplicatesChEBI49542;ChEBI148216;ChEBI155161_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49542.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49542.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49542.sdf