CompChem-Database: details for selected entry

ChEBI49533 (14250)

FormulaC36H62O31
MW990.87
InChIKeyOCIBBXPLUVYKCH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds134
Rotat_Bonds36
Unbranched_Chain2
Chiral_Centers30
ONatoms31
HB_Donor20
HB_Acceptor20
OpenEye_HB_Donors20
OpenEye_HB_Acceptors31
Lipinski_HB_Donors20
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-11.4
logP-14.1004
PSA506.13
MR197.653
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1295.87206
PM7_Total_Energy_ev-14410.55581
PM7_Electronic_Energy_ev-169712.31291
PM7_Dipole_Debye27.91705
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.943
PM7_LUMO_Energy_ev-0.028
PM7_COSMO_Area_square_ang836.08
PM7_COSMO_Volue_cubic_ang1044.42
PM7_Electron_Affinity_ev0.028
PM7_Ionization_Energy_ev9.943
PM7_Energy_Gap_ev9.915
PM7_Global_Hardness_ev4.9575
PM7_Global_Softness_ev0.20171457387796268
PM7_Chemical_Potential_ev-4.9855
PM7_Electronigativity_ev4.9855
PM7_Back_Donation_Energy_ev-1.239375
PM7_Electrophilicity_ev2.5068290721129602
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})-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-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)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]([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/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2
InChI_3D1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,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+/m1/s1
AuxInfo1/0/N:31,32,33,35,34,36,19,20,21,23,22,24,7,1,2,3,5,4,6,14,13,16,15,18,17,8,9,11,10,12,25,26,28,27,30,29,57,58,59,61,60,62,49,43,44,45,47,46,48,51,50,53,52,55,54,56,38,37,40,39,42,41,64,63,66,65,67/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s11;s12;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s19s26;s20s25;s21s27;s23s28;s22s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s25;s31;s32;s33;s34;s35;s36;s9s26;s8s28;s10s27;s11s30;s12s29;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;13.6226,17.7435,0;2.6828,3.5806,0;5.3865,7.1453,0;10.8565,14.2269,0;8.1111,10.6941,0;-.8675,.4975,0;12.7701,18.2662,0;1.8182,4.0831,0;4.5249,7.6529,0;10.001,14.7446,0;7.2525,11.2068,0;.8675,.4975,0;14.5044,18.2153,0;3.5532,4.073,0;11.7355,14.7039,0;6.2598,7.6326,0;8.9873,11.1763,0;-.8675,1.5027,0;12.7996,19.271,0;1.8241,5.0883,0;4.5367,8.6581,0;10.0246,15.7495,0;7.2702,12.2119,0;14.5339,19.2201,0;.8675,1.5027,0;3.5591,5.0781,0;11.7591,15.7088,0;6.2716,8.6377,0;9.005,12.1813,0;-1.4725,3.1448,0;12.243,20.9301,0;1.2288,6.7339,0;3.951,10.3072,0;9.4583,17.4054,0;6.6942,13.8643,0;0,2.0104,0;13.6816,19.753,0;2.6946,5.5909,0;10.9037,16.2367,0;5.4101,9.1556,0;8.1465,12.7042,0;1.1236,-1.3417,0;14.7064,16.3694,0;3.7985,2.2323,0;6.4943,5.7905,0;11.9483,12.8592,0;9.2109,9.3329,0;-1.4629,-1.1481,0;2.5912,.7997,0;16.2362,18.4668,0;5.2786,4.365,0;13.4658,14.9656,0;7.9869,7.9145,0;10.716,11.4481,0;14.907,20.1479,0;-1.8182,4.0831,0;11.925,21.8782,0;.8886,7.6743,0;3.6164,11.2495,0;9.1347,18.3516,0;6.3651,14.8086,0;1.2132,2.441,0;12.1267,16.6388,0;3.9103,6.0144,0;9.3671,13.1134,0;6.6283,9.5719,0;-.321,-.3833,0;13.2905,17.3697,0;2.3595,3.1991,0;5.061,6.7658,0;10.5266,13.8512,0;7.7834,10.3165,0;-1.36,.5838,0;12.2804,18.367,0;1.3262,4.1724,0;4.0335,7.7451,0;9.5106,14.8425,0;6.7616,11.3018,0;1.0376,.0273,0;14.6606,17.7403,0;3.7205,3.6018,0;11.8945,14.2298,0;6.4244,7.1604,0;9.1491,10.7032,0;-1.3597,1.4149,0;12.305,19.1977,0;1.3314,5.0034,0;4.0435,8.5761,0;9.5304,15.6733,0;6.7765,12.1327,0;15.0233,19.1179,0;1.3597,1.4149,0;4.0508,4.9875,0;12.2491,15.6095,0;6.7628,8.5441,0;9.4956,12.0849,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.769,20.7711,0;12.7171,21.0891,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;8.9852,17.2436,0;9.9314,17.5672,0;6.2221,13.6998,0;7.1664,14.0289,0;.9521,-1.8113,0;14.5212,15.905,0;3.6242,1.7637,0;6.3173,5.3229,0;11.7659,12.3937,0;9.0312,8.8663,0;-1.9551,-1.2359,0;2.9122,.4164,0;16.5458,18.0742,0;5.5974,3.9798,0;13.7778,14.5748,0;8.3034,7.5275,0;11.0303,11.0592,0;14.5985,20.5414,0;-2.311,4.168,0;11.435,21.9775,0;.3963,7.7621,0;3.1247,11.3402,0;8.6441,18.448,0;5.8739,14.9022,0;
DuplicatesChEBI49533;ChEBI61953;ChEBI63148;ChEBI143182_s0;ChEBI143194_s0;ChEBI148506;ChEBI150560;ChEBI150842_s0;ChEBI153904;ChEBI154515;ChEBI154746
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49533.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49533.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49533.sdf