CompChem-Database: details for selected entry

ChEBI192278 (105913)

FormulaC53H89N3O40
MW1408.28
InChIKeyYPCZHWVIILFYML-KLZOHVEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms185
Number_Heavy_Atoms96
Number_Rings8
Number_Bonds192
Rotat_Bonds49
Unbranched_Chain2
Chiral_Centers39
ONatoms43
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors25
OpenEye_HB_Acceptors40
Lipinski_HB_Donors25
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-14.84
logP-16.2088
PSA670.81
MR290.813
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1706.12652
PM7_Total_Energy_ev-20080.82973
PM7_Electronic_Energy_ev-327400.98841
PM7_Dipole_Debye8.3413
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.448
PM7_LUMO_Energy_ev0.274
PM7_COSMO_Area_square_ang1054.57
PM7_COSMO_Volue_cubic_ang1554.86
PM7_Electron_Affinity_ev-0.274
PM7_Ionization_Energy_ev9.448
PM7_Energy_Gap_ev9.722
PM7_Global_Hardness_ev4.861
PM7_Global_Softness_ev0.20571898786257972
PM7_Chemical_Potential_ev-4.587
PM7_Electronigativity_ev4.587
PM7_Back_Donation_Energy_ev-1.21525
PM7_Electrophilicity_ev2.1642222793663857
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-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)O)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]1O)O)O
InChI1/C53H89N3O40/c1-12(63)54-23-31(72)40(19(7-60)84-46(23)81)91-47-24(55-13(2)64)33(74)42(21(9-62)88-47)93-53-45(96-50-37(78)26(67)15(66)10-82-50)43(30(71)22(90-53)11-83-49-38(79)34(75)27(68)16(4-57)85-49)94-52-44(36(77)29(70)18(6-59)87-52)95-48-25(56-14(3)65)32(73)41(20(8-61)89-48)92-51-39(80)35(76)28(69)17(5-58)86-51/h15-53,57-62,66-81H,4-11H2,1-3H3,(H,54,63)(H,55,64)(H,56,65)/f/h54-56H
InChI_3D1S/C53H89N3O40/c1-12(63)54-23-31(72)40(19(7-60)84-46(23)81)91-47-24(55-13(2)64)33(74)42(21(9-62)88-47)93-53-45(96-50-37(78)26(67)15(66)10-82-50)43(30(71)22(90-53)11-83-49-38(79)34(75)27(68)16(4-57)85-49)94-52-44(36(77)29(70)18(6-59)87-52)95-48-25(56-14(3)65)32(73)41(20(8-61)89-48)92-51-39(80)35(76)28(69)17(5-58)86-51/h15-53,57-62,66-81H,4-11H2,1-3H3,(H,54,63)(H,55,64)(H,56,65)/t15-,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+,49+,50+,51+,52-,53+/m1/s1
AuxInfo1/1/N:44,45,46,48,47,49,51,52,53,4,50,1,2,3,8,30,29,31,33,34,35,32,5,6,7,12,18,17,19,20,9,11,10,14,13,15,24,26,25,21,22,23,16,27,28,36,37,38,41,39,40,42,43,54,55,56,85,84,86,87,88,89,57,58,59,68,72,77,76,78,79,69,71,70,74,73,75,80,82,81,83,60,96,65,62,61,63,67,66,64,91,92,93,90,94,95/F:m/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;;s13;s14;s15;s16;s9;s11;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s5;s6;s7;s24;s25;s26;s27;s28;s1;s2;s3;s29;s30;s31;s32;s33;s34;s35;s1s5;s2s6;s3s7;d1;d2;d3;s4s39;s29s40;s30s41;s31s42;s32s43;s33s36;s34s38;s35s37;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s24;s25;s26;s36;s47;s48;s49;s51;s52;s53;s16s42;s21s37;s22s40;s23s43;s27s38;s28s39;s41s50;s4;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;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;/rC:-10.3696,2.3474,0;-4.9392,2.6717,0;8.276,3.0127,0;-.8675,1.5027,0;-8.7951,4.1732,0;-3.6145,3.7876,0;6.1675,4.1818,0;-.8675,.4975,0;-7.9262,3.6782,0;-2.747,3.2901,0;7.0336,4.6817,0;;8.8575,9.7649,0;2.7654,11.19,0;4.6097,1.8082,0;2.4626,4.8479,0;9.725,9.2675,0;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;7.99,9.2674,0;3.1,10.2476,0;4.6126,2.8082,0;1.8182,4.0831,0;9.7251,8.2623,0;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;-3.6145,4.7928,0;5.2985,4.6869,0;.8675,1.5027,0;7.9901,8.2622,0;2.4456,9.4846,0;3.7421,3.3108,0;.8292,4.2625,0;-10.7071,1.406,0;-5.2794,1.7314,0;8.9181,2.246,0;10.3301,6.6202,0;-.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;-3.9547,2.8473,0;7.2911,2.8401,0;-11.0161,3.1103,0;-5.5835,3.4365,0;8.619,3.9521,0;0,2.0104,0;8.8576,7.7545,0;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;-2.105,2.5235,0;8.7582,4.9789,0;.642,-.7667,0;7.7339,11.1066,0;4.4917,11.477,0;5.5947,1.9809,0;10.3203,10.9131,0;2.4024,13.0139,0;4.8726,-.0328,0;3.8533,6.0824,0;1.4629,-1.1481,0;6.2663,8.9651,0;3.7352,9.4753,0;-10.52,4.8661,0;10.6759,5.6819,0;-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;-4.107,3.874,0;5.8454,3.7994,0;-1.36,.5838,0;-8.2461,3.294,0;-3.0681,2.9068,0;7.2037,4.2116,0;-.321,-.3833,0;9.1785,10.1483,0;2.7712,11.69,0;4.7812,1.3385,0;2.897,5.0954,0;10.2175,9.1811,0;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;7.8199,9.7376,0;3.5352,10.4938,0;5.1049,2.7204,0;2.2505,3.8319,0;10.2173,8.3501,0;.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;-3.7874,5.262,0;4.806,4.7732,0;1.3597,1.4149,0;7.4978,8.35,0;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;-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;10.7993,6.7931,0;9.861,6.4473,0;-.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;-3.6326,2.4649,0;7.1196,2.3704,0;-1.9551,-1.2359,0;-7.452,2.4433,0;-2.2764,2.0538,0;8.931,5.4481,0;.4706,-1.2363,0;7.9053,11.5763,0;4.6673,11.9451,0;5.9157,1.5975,0;10.8126,11.0009,0;2.0859,13.401,0;4.7025,-.5029,0;4.0275,6.551,0;1.9551,-1.2359,0;5.9453,9.3485,0;4.2284,9.5573,0;-10.8433,5.2475,0;11.1686,5.597,0;-1.7023,9.5308,0;2.5164,-.4549,0;-6.441,8.15,0;3.9242,8.2222,0;-1.2487,7.7575,0;
DuplicatesChEBI192278
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192278.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192278.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192278.sdf