CompChem-Database: details for selected entry

ChEBI192282 (105917)

FormulaC55H92N4O40
MW1449.33
InChIKeyNRCJZAUFXWRKLK-LIAJJOMENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms191
Number_Heavy_Atoms99
Number_Rings8
Number_Bonds198
Rotat_Bonds50
Unbranched_Chain2
Chiral_Centers39
ONatoms44
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors25
OpenEye_HB_Acceptors40
Lipinski_HB_Donors25
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-15.26
logP-15.6741
PSA679.68
MR302.267
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1707.62617
PM7_Total_Energy_ev-20553.54476
PM7_Electronic_Energy_ev-342988.24871
PM7_Dipole_Debye12.27636
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.416
PM7_LUMO_Energy_ev0.358
PM7_COSMO_Area_square_ang1093.85
PM7_COSMO_Volue_cubic_ang1620.39
PM7_Electron_Affinity_ev-0.358
PM7_Ionization_Energy_ev9.416
PM7_Energy_Gap_ev9.774
PM7_Global_Hardness_ev4.887
PM7_Global_Softness_ev0.2046245140167792
PM7_Chemical_Potential_ev-4.529
PM7_Electronigativity_ev4.529
PM7_Back_Donation_Energy_ev-1.22175
PM7_Electrophilicity_ev2.0986127481072234
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-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)O)NC(=O)C)OC8C(C(C(CO8)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O[C@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O
InChI1/C55H92N4O40/c1-13(66)56-25-35(77)42(21(8-63)87-48(25)84)94-50-27(58-15(3)68)37(79)44(23(10-65)91-50)96-55-47(99-53-40(82)29(71)17(70)11-85-53)45(33(75)24(93-55)12-86-52-41(83)38(80)31(73)19(6-61)89-52)97-54-46(39(81)32(74)20(7-62)90-54)98-51-28(59-16(4)69)36(78)43(22(9-64)92-51)95-49-26(57-14(2)67)34(76)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/f/h56-59H
InChI_3D1S/C55H92N4O40/c1-13(66)56-25-35(77)42(21(8-63)87-48(25)84)94-50-27(58-15(3)68)37(79)44(23(10-65)91-50)96-55-47(99-53-40(82)29(71)17(70)11-85-53)45(33(75)24(93-55)12-86-52-41(83)38(80)31(73)19(6-61)89-52)97-54-46(39(81)32(74)20(7-62)90-54)98-51-28(59-16(4)69)36(78)43(22(9-64)92-51)95-49-26(57-14(2)67)34(76)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t17-,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+,51+,52+,53+,54-,55+/m1/s1
AuxInfo1/1/N:45,46,47,48,49,50,51,53,54,55,5,52,1,2,3,4,10,30,31,32,34,35,36,33,6,7,8,9,15,19,20,21,22,12,11,14,13,16,17,26,27,23,24,25,18,28,29,37,38,39,40,42,41,43,44,56,57,58,59,87,88,89,90,91,92,60,61,62,63,72,77,80,81,82,83,74,73,76,75,78,79,84,85,86,64,99,69,65,66,67,71,70,68,94,95,96,93,97,98/F:m/rA:191cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6;s7;s8;s9;s10;;;;s12;s16;s17;s18;s11;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s7;s8;s9;s26;s27;s28;s29;s1;s2;s3;s4;s30;s31;s32;s33;s34;s35;s36;s1s6;s2s7;s3s8;s4s9;d1;d2;d3;d4;s5s41;s30s38;s31s42;s32s43;s33s44;s34s37;s35s40;s36s39;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s26;s27;s37;s49;s50;s51;s53;s54;s55;s18s43;s23s39;s24s38;s25s44;s28s40;s29s41;s42s52;s5;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;s42;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;/rC:-10.3696,2.3474,0;11.222,7.2831,0;-4.9392,2.6717,0;8.276,3.0127,0;-.8675,1.5027,0;-8.7951,4.1732,0;9.1169,8.4583,0;-3.6145,3.7876,0;6.1675,4.1818,0;-.8675,.4975,0;-7.9262,3.6782,0;9.9844,8.9557,0;-2.747,3.2901,0;7.0336,4.6817,0;;2.7654,11.19,0;4.6097,1.8082,0;2.4626,4.8479,0;9.9932,9.9557,0;1.783,11.3772,0;3.7451,1.3056,0;2.1279,5.7903,0;-7.0602,4.1783,0;7.0394,5.6818,0;-1.8795,3.7876,0;.8675,.4975,0;3.1,10.2476,0;4.6126,2.8082,0;1.8182,4.0831,0;9.1256,10.4634,0;1.1286,10.6142,0;2.8746,1.8082,0;1.1388,5.9697,0;-7.0631,5.1835,0;6.1704,6.1869,0;-1.8795,4.7928,0;-8.7981,5.1784,0;8.2493,8.966,0;-3.6145,4.7928,0;5.2985,4.6869,0;.8675,1.5027,0;2.4456,9.4846,0;3.7421,3.3108,0;.8292,4.2625,0;-10.7071,1.406,0;11.8617,6.5145,0;-5.2794,1.7314,0;8.9181,2.246,0;8.0139,11.815,0;-.3997,9.7616,0;2.5344,.8679,0;1.7486,7.61,0;-6.4629,6.8273,0;5.0547,7.5352,0;-1.2745,6.4349,0;-9.3857,2.5258,0;10.2365,7.1133,0;-3.9547,2.8473,0;7.2911,2.8401,0;-11.0161,3.1103,0;11.5677,8.2214,0;-5.5835,3.4365,0;8.619,3.9521,0;0,2.0104,0;8.2493,9.9711,0;1.4565,9.664,0;2.8687,2.8134,0;.4844,5.2067,0;-7.9321,5.6886,0;5.2955,5.692,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;11.7099,9.2478,0;-2.105,2.5235,0;8.0191,4.8515,0;.642,-.7667,0;4.4917,11.477,0;5.5947,1.9809,0;10.603,11.5961,0;2.4024,13.0139,0;4.8726,-.0328,0;3.8533,6.0824,0;1.4629,-1.1481,0;3.7352,9.4753,0;-10.52,4.8661,0;7.3787,12.5873,0;-1.273,9.2744,0;2.1942,-.0725,0;-6.12,7.7667,0;4.4172,8.3056,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;7.6444,7.3239,0;-.1558,4.0898,0;4.9555,3.7475,0;1.2132,2.441,0;2.0971,8.5473,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;8.7936,8.0768,0;-4.107,3.874,0;5.8454,3.7994,0;-1.36,.5838,0;-8.2461,3.294,0;10.1531,8.485,0;-3.0681,2.9068,0;7.2037,4.2116,0;-.321,-.3833,0;2.7712,11.69,0;4.7812,1.3385,0;2.897,5.0954,0;10.4849,9.8651,0;1.353,11.6322,0;3.4241,.9223,0;2.1308,6.2903,0;-6.8887,3.7086,0;7.5314,5.5925,0;-1.7094,3.3174,0;1.36,.5838,0;3.5352,10.4938,0;5.1049,2.7204,0;2.2505,3.8319,0;9.45,10.8439,0;.8121,11.0013,0;2.3818,1.8931,0;.708,6.2235,0;-6.5706,5.0971,0;6.4936,6.5684,0;-1.3873,4.705,0;-8.9723,5.647,0;7.7571,9.0538,0;-3.7874,5.262,0;4.806,4.7732,0;1.3597,1.4149,0;2.8763,9.2308,0;4.0642,3.6932,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;12.246,6.8344,0;11.4775,6.1946,0;12.1816,6.1302,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;8.5347,1.925,0;9.3014,2.567,0;9.2391,1.8627,0;7.6278,11.4973,0;8.4001,12.1326,0;-.6433,10.1982,0;-.1561,9.3249,0;3.0046,.6978,0;2.0642,1.038,0;2.2173,7.4358,0;1.28,7.7842,0;-6.9326,6.9988,0;-5.9933,6.6559,0;4.6695,7.2164,0;5.44,7.8539,0;-1.7437,6.6078,0;-.8054,6.2621,0;-9.0624,2.1444,0;10.0636,6.6441,0;-3.6326,2.4649,0;7.1196,2.3704,0;-1.9551,-1.2359,0;-7.452,2.4433,0;11.8841,9.7165,0;-2.2764,2.0538,0;8.1919,5.3207,0;.4706,-1.2363,0;4.6673,11.9451,0;5.9157,1.5975,0;11.0959,11.6795,0;2.0859,13.401,0;4.7025,-.5029,0;4.0275,6.551,0;1.9551,-1.2359,0;4.2284,9.5573,0;-10.8433,5.2475,0;6.8855,12.5053,0;-1.7023,9.5308,0;2.5164,-.4549,0;-6.441,8.15,0;3.9242,8.2222,0;-1.2487,7.7575,0;
DuplicatesChEBI192282
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192282.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192282.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192282.sdf