CompChem-Database: details for selected entry

ChEBI188460 (102771)

FormulaC50H84N4O35
MW1301.22
InChIKeyUPQJSNCKEPUQJJ-RETQSAPUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms89
Number_Rings7
Number_Bonds179
Rotat_Bonds44
Unbranched_Chain2
Chiral_Centers35
ONatoms39
HB_Donor22
HB_Acceptor22
OpenEye_HB_Donors22
OpenEye_HB_Acceptors35
Lipinski_HB_Donors22
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-12.99
logP-13.1098
PSA600.53
MR274.69
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1517.90991
PM7_Total_Energy_ev-18355.79046
PM7_Electronic_Energy_ev-290897.75981
PM7_Dipole_Debye9.30486
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.557
PM7_LUMO_Energy_ev0.29
PM7_COSMO_Area_square_ang1008.82
PM7_COSMO_Volue_cubic_ang1456.97
PM7_Electron_Affinity_ev-0.29
PM7_Ionization_Energy_ev9.557
PM7_Energy_Gap_ev9.847
PM7_Global_Hardness_ev4.9235
PM7_Global_Softness_ev0.2031075454453133
PM7_Chemical_Potential_ev-4.6335
PM7_Electronigativity_ev4.6335
PM7_Back_Donation_Energy_ev-1.230875
PM7_Electrophilicity_ev2.1802906722859756
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~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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)COC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[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)NC(=O)C
InChI1/C50H84N4O35/c1-12-27(63)36(72)38(74)48(79-12)78-11-22-41(34(70)23(44(76)80-22)51-13(2)59)86-47-26(54-16(5)62)35(71)40(20(9-58)84-47)87-49-39(75)42(31(67)19(8-57)83-49)88-50-43(89-46-25(53-15(4)61)33(69)29(65)18(7-56)82-46)37(73)30(66)21(85-50)10-77-45-24(52-14(3)60)32(68)28(64)17(6-55)81-45/h12,17-50,55-58,63-76H,6-11H2,1-5H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/f/h51-54H
InChI_3D1S/C50H84N4O35/c1-12-27(63)36(72)38(74)48(79-12)78-11-22-41(34(70)23(44(76)80-22)51-13(2)59)86-47-26(54-16(5)62)35(71)40(20(9-58)84-47)87-49-39(75)42(31(67)19(8-57)83-49)88-50-43(89-46-25(53-15(4)61)33(69)29(65)18(7-56)82-46)37(73)30(66)21(85-50)10-77-45-24(52-14(3)60)32(68)28(64)17(6-55)81-45/h12,17-50,55-58,63-76H,6-11H2,1-5H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t12-,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+,49-,50+/m0/s1
AuxInfo1/1/N:44,40,43,41,42,46,45,47,49,48,50,26,1,4,2,3,28,27,30,32,29,31,5,8,6,7,18,17,16,19,20,12,10,9,11,13,14,23,24,22,21,15,25,33,36,34,35,38,37,39,51,54,52,53,81,80,82,83,55,58,56,57,74,73,72,75,76,69,67,66,68,70,71,77,78,79,88,89,59,64,61,60,62,65,63,85,86,84,87/F:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7;s8;;;;s10;s12;s13;s14;s15;s9;s11;s13;s15;s14;s18;s16;s17;s19;s20;s21;s22;s5;s6;s7;s8;s24;s23;s25;s1;s2;s3;s4;s26;s27;s28;s30;s29;s32;s31;s1s5;s2s6;s3s7;s4s8;d1;d2;d3;d4;s26s38;s27s34;s28s36;s30s37;s29s39;s31s33;s32s35;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s23;s24;s33;s45;s46;s47;s49;s15s39;s21s35;s22s37;s25s34;s36s48;s38s50;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;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;/rC:-2.4473,-1.3237,0;13.5038,-.523,0;2.8763,-2.5729,0;4.2601,-6.9455,0;-.8675,.4975,0;11.8786,.0758,0;2.8345,-.1623,0;6.6428,-6.5775,0;;12.7461,.5732,0;3.7005,-.6623,0;6.983,-7.5179,0;2.4787,6.7278,0;10.3138,-2.2933,0;8.1756,.7528,0;12.7549,1.5732,0;7.9664,-7.6993,0;1.4958,6.9121,0;9.4477,-2.7932,0;7.8436,1.6961,0;.8675,.4975,0;4.5695,-.1674,0;2.8161,5.7864,0;7.529,-.0101,0;10.3196,-1.2932,0;.8437,6.1471,0;11.8873,2.0809,0;8.6163,-6.9324,0;8.5787,-2.2881,0;6.8551,1.8784,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;11.011,.5835,0;2.8375,.8429,0;7.2927,-5.8107,0;6.5404,.1722,0;2.1639,5.0215,0;9.4506,-.7881,0;-3.0916,-.5589,0;14.1436,-1.2916,0;2.5334,-3.5122,0;3.3926,-7.4429,0;-.6821,5.2901,0;10.7756,3.4324,0;10.1395,-6.0709,0;7.4697,3.517,0;7.9786,-3.932,0;4.9209,1.7751,0;1.4725,3.1448,0;-1.4629,-1.1481,0;12.5183,-.6928,0;2.2343,-1.8062,0;5.1247,-7.448,0;-2.7875,-2.264,0;13.8495,.4153,0;3.8613,-2.4002,0;4.2631,-5.9455,0;1.1744,5.198,0;11.011,1.5886,0;8.2827,-5.9842,0;6.1985,1.1174,0;8.5757,-1.2829,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;14.4715,.8653,0;4.8202,-2.0073,0;6.9727,-9.2679,0;4.2042,7.0198,0;11.2993,-2.1234,0;13.3646,3.2135,0;9.4768,-8.5832,0;2.1105,8.5506,0;10.0897,-3.5599,0;9.5699,1.9832,0;3.9317,4.4381,0;7.1805,-.9474,0;-2.5903,1.1954,0;10.1404,4.2048,0;11.0099,-5.5785,0;7.821,4.4533,0;5.2694,2.7124,0;8.8131,-.0176,0;1.8525,.6702,0;5.555,.0024,0;10.6653,-.3549,0;7.6356,-4.8713,0;1.8182,4.0831,0;-1.36,.5838,0;11.5553,-.3057,0;2.3423,-.0745,0;6.3229,-6.1933,0;-.321,-.3833,0;12.9148,.1025,0;3.3784,-1.0447,0;6.4902,-7.6028,0;2.4832,7.2278,0;10.4839,-2.7634,0;8.6108,.999,0;13.2466,1.4825,0;7.7922,-8.1679,0;1.065,7.1659,0;9.1256,-3.1756,0;7.848,2.1961,0;1.0376,.0273,0;4.7382,-.6381,0;3.2506,6.0338,0;7.9605,-.2626,0;10.8116,-1.3825,0;.526,6.5333,0;12.2117,2.4614,0;8.9351,-7.3176,0;8.0862,-2.2018,0;6.4251,2.1335,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;10.5188,.6712,0;2.666,1.3126,0;6.8604,-5.5594,0;6.5375,-.3278,0;2.5955,4.7689,0;9.7738,-.4066,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;14.5279,-.9717,0;13.7593,-1.6115,0;14.4635,-1.6759,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;3.1439,-7.0092,0;3.6413,-7.8767,0;2.9589,-7.6916,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;10.3895,3.1148,0;11.1618,3.7501,0;9.8934,-5.6356,0;10.3857,-6.5061,0;7.9379,3.3414,0;7.0016,3.6926,0;7.5089,-3.7605,0;8.4482,-4.1034,0;4.4522,1.9494,0;5.3896,1.6009,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;12.3455,-1.162,0;1.7418,-1.8925,0;5.1232,-7.948,0;.4706,-1.2363,0;14.6458,1.334,0;5.3129,-1.9224,0;6.5382,-9.5154,0;4.3785,7.4884,0;11.6192,-2.5077,0;13.8576,3.297,0;9.4739,-9.0832,0;1.7928,8.9367,0;9.9183,-4.0296,0;9.7455,2.4513,0;4.4247,4.5215,0;7.4993,-1.3326,0;-2.9125,1.5778,0;9.6471,4.1228,0;11.0143,-5.0785,0;8.3142,4.5352,0;4.9506,3.0977,0;
DuplicatesChEBI188460
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188460.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188460.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188460.sdf