CompChem-Database: details for selected entry

ChEBI189845 (103974)

FormulaC48H81N3O34
MW1244.17
InChIKeyNGSWCTWJTOXVPG-YHCNAXBTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms85
Number_Rings7
Number_Bonds172
Rotat_Bonds41
Unbranched_Chain2
Chiral_Centers35
ONatoms37
HB_Donor21
HB_Acceptor21
OpenEye_HB_Donors21
OpenEye_HB_Acceptors34
Lipinski_HB_Donors21
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-11.39
logP-12.6169
PSA571.43
MR262.075
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1472.04324
PM7_Total_Energy_ev-17587.93586
PM7_Electronic_Energy_ev-271271.79918
PM7_Dipole_Debye9.5375
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.72
PM7_LUMO_Energy_ev0.355
PM7_COSMO_Area_square_ang952.46
PM7_COSMO_Volue_cubic_ang1394.47
PM7_Electron_Affinity_ev-0.355
PM7_Ionization_Energy_ev9.72
PM7_Energy_Gap_ev10.075
PM7_Global_Hardness_ev5.0375
PM7_Global_Softness_ev0.19851116625310175
PM7_Chemical_Potential_ev-4.6825
PM7_Electronigativity_ev4.6825
PM7_Back_Donation_Energy_ev-1.259375
PM7_Electrophilicity_ev2.1762586848635235
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)OC7C(C(C(C(O7)C)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI1/C48H81N3O34/c1-11-24(59)31(66)34(69)45(74-11)73-10-20-37(30(65)21(42(72)76-20)49-13(3)56)81-44-23(51-15(5)58)39(83-46-35(70)32(67)25(60)12(2)75-46)38(19(9-55)80-44)82-47-36(71)40(28(63)18(8-54)78-47)84-48-41(33(68)27(62)17(7-53)79-48)85-43-22(50-14(4)57)29(64)26(61)16(6-52)77-43/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/f/h49-51H
InChI_3D1S/C48H81N3O34/c1-11-24(59)31(66)34(69)45(74-11)73-10-20-37(30(65)21(42(72)76-20)49-13(3)56)81-44-23(51-15(5)58)39(83-46-35(70)32(67)25(60)12(2)75-46)38(19(9-55)80-44)82-47-36(71)40(28(63)18(8-54)78-47)84-48-41(33(68)27(62)17(7-53)79-48)85-43-22(50-14(4)57)29(64)26(61)16(6-52)77-43/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/t11-,12-,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+/m0/s1
AuxInfo1/1/N:43,42,39,40,41,44,45,46,47,48,26,25,1,2,3,27,28,29,31,30,4,5,6,16,15,14,17,18,8,7,11,10,12,22,21,23,19,20,9,13,24,32,33,34,37,35,36,38,49,50,51,76,77,78,79,52,53,54,69,68,67,70,71,63,62,65,64,66,73,72,74,75,85,56,55,60,57,58,59,61,82,83,80,81,84/F:m/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;;;s8;s10;s11;s12;s13;s7;s9;s10;s11;s13;s12;s15;s16;s14;s17;s18;s19;s20;s4;s5;s6;s21;s23;s22;s24;s1;s2;s3;s25;s26;s27;s28;s29;s31;s30;s1s4;s2s5;s3s6;d1;d2;d3;s25s35;s26s37;s27s33;s29s36;s28s38;s30s32;s31s34;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s21;s22;s23;s32;s44;s45;s46;s47;s9s35;s13s38;s19s34;s20s36;s24s33;s37s48;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;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-2.4473,-1.3237,0;14.982,-.2683,0;3.1336,-1.8683,0;-.8675,.4975,0;12.8769,.9069,0;2.8345,-.1623,0;;13.7445,1.4043,0;3.7005,-.6623,0;6.3276,-4.2784,0;2.4787,6.7278,0;11.0529,-2.1659,0;8.9147,.8802,0;13.7532,2.4043,0;5.4631,-4.781,0;1.4958,6.9121,0;10.1868,-2.6659,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;6.3305,-3.2784,0;2.8161,5.7864,0;8.2681,.1173,0;11.0587,-1.1659,0;4.5925,-4.2784,0;.8437,6.1471,0;12.8857,2.912,0;9.3178,-2.1607,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;12.0094,1.4146,0;2.8375,.8429,0;5.46,-2.7759,0;7.2796,.2996,0;2.1639,5.0215,0;10.1897,-.6607,0;-3.0916,-.5589,0;15.6218,-1.0369,0;2.7906,-2.8077,0;3.9973,-5.9241,0;-.6821,5.2901,0;11.774,4.2636,0;8.7177,-3.8046,0;8.2088,3.6443,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;13.9965,-.4381,0;2.4915,-1.1017,0;-2.7875,-2.264,0;15.3277,.67,0;4.1185,-1.6957,0;4.5866,-3.2733,0;1.1744,5.198,0;12.0093,2.4197,0;6.9376,1.2448,0;9.3148,-1.1556,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;15.4699,1.6964,0;7.3126,-4.1057,0;4.2042,7.0198,0;12.0384,-1.9961,0;14.363,4.0446,0;6.5906,-6.1194,0;2.1105,8.5506,0;11.3104,-4.0076,0;10.309,2.1105,0;6.6734,-2.3391,0;3.9317,4.4381,0;7.9196,-.8201,0;-2.5903,1.1954,0;11.1387,5.0359,0;8.3747,-4.744,0;8.5601,4.5806,0;5.5307,3.4154,0;4.8202,-2.0073,0;9.5522,.1097,0;1.8525,.6702,0;6.2941,.1298,0;11.6637,.4762,0;1.8182,4.0831,0;-1.36,.5838,0;12.5537,.5254,0;2.3423,-.0745,0;-.321,-.3833,0;13.9132,.9336,0;3.3784,-1.0447,0;6.4991,-4.7481,0;2.4832,7.2278,0;11.223,-2.6361,0;9.3499,1.1263,0;14.245,2.3137,0;5.1421,-5.1643,0;1.065,7.1659,0;9.8647,-3.0483,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;6.8228,-3.3662,0;3.2506,6.0338,0;8.6996,-.1353,0;11.5507,-1.2551,0;4.0998,-4.1936,0;.526,6.5333,0;13.2101,3.2925,0;8.8253,-2.0744,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;11.5171,1.5024,0;2.666,1.3126,0;5.7821,-2.3935,0;7.2766,-.2004,0;2.5955,4.7689,0;10.513,-.2793,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;16.0061,-.717,0;15.2375,-1.3568,0;15.9417,-1.4212,0;3.2603,-2.9792,0;2.3209,-2.6362,0;2.6191,-3.2774,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;11.3878,3.9459,0;12.1601,4.5812,0;9.1873,-3.9761,0;8.248,-3.6332,0;8.677,3.4687,0;7.7407,3.8199,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;13.8237,-.9073,0;1.9991,-1.188,0;.4706,-1.2363,0;15.6441,2.1651,0;7.6337,-4.489,0;4.3785,7.4884,0;12.3583,-2.3804,0;14.856,4.1281,0;6.4205,-6.5895,0;1.7928,8.9367,0;11.1389,-4.4773,0;10.4846,2.5787,0;7.1659,-2.2527,0;4.4247,4.5215,0;8.2384,-1.2053,0;-2.9125,1.5778,0;10.6455,4.9539,0;8.6958,-5.1273,0;9.0533,4.6626,0;5.212,3.8007,0;
DuplicatesChEBI189845
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189845.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189845.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189845.sdf