CompChem-Database: details for selected entry

ChEBI192472 (106066)

FormulaC55H92N4O39
MW1433.34
InChIKeyGKKJSVJOUQLXNH-LIAJJOMENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms190
Number_Heavy_Atoms98
Number_Rings8
Number_Bonds197
Rotat_Bonds48
Unbranched_Chain2
Chiral_Centers39
ONatoms43
HB_Donor24
HB_Acceptor24
OpenEye_HB_Donors24
OpenEye_HB_Acceptors39
Lipinski_HB_Donors24
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-14.09
logP-14.6465
PSA659.45
MR301.105
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1671.54828
PM7_Total_Energy_ev-20258.34648
PM7_Electronic_Energy_ev-357167.13548
PM7_Dipole_Debye16.82978
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.498
PM7_LUMO_Energy_ev0.266
PM7_COSMO_Area_square_ang1012.77
PM7_COSMO_Volue_cubic_ang1581.15
PM7_Electron_Affinity_ev-0.266
PM7_Ionization_Energy_ev9.498
PM7_Energy_Gap_ev9.764
PM7_Global_Hardness_ev4.882
PM7_Global_Softness_ev0.20483408439164277
PM7_Chemical_Potential_ev-4.616
PM7_Electronigativity_ev4.616
PM7_Back_Donation_Energy_ev-1.2205
PM7_Electrophilicity_ev2.1822466202376076
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)OC3C(C(C(OC3OC4C(C(OC(C4OC5C(C(C(CO5)O)O)O)OC6C(C(C(OC6CO)OC7C(C(C(OC7CO)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)CO)O)CO)O)O)NC(=O)C)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)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C55H92N4O39/c1-13-29(71)37(79)40(82)53(85-13)95-44-28(59-17(5)69)48(83)86-24(11-65)43(44)94-50-26(57-15(3)67)36(78)42(23(10-64)90-50)93-55-47(98-52-39(81)30(72)18(70)12-84-52)45(33(75)21(8-62)89-55)96-54-46(38(80)32(74)20(7-61)88-54)97-51-27(58-16(4)68)35(77)41(22(9-63)91-51)92-49-25(56-14(2)66)34(76)31(73)19(6-60)87-49/h13,18-55,60-65,70-83H,6-12H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/f/h56-59H
InChI_3D1S/C55H92N4O39/c1-13-29(71)37(79)40(82)53(85-13)95-44-28(59-17(5)69)48(83)86-24(11-65)43(44)94-50-26(57-15(3)67)36(78)42(23(10-64)90-50)93-55-47(98-52-39(81)30(72)18(70)12-84-52)45(33(75)21(8-62)89-55)96-54-46(38(80)32(74)20(7-61)88-54)97-51-27(58-16(4)68)35(77)41(22(9-63)91-51)92-49-25(56-14(2)66)34(76)31(73)19(6-60)87-49/h13,18-55,60-65,70-83H,6-12H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t13-,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-/m0/s1
AuxInfo1/1/N:49,45,46,47,48,50,51,52,53,54,55,5,30,1,2,3,4,10,31,32,33,34,35,36,6,7,8,9,20,15,19,21,22,11,13,12,16,17,26,27,23,24,25,14,18,28,29,37,38,39,40,41,42,43,44,56,57,58,59,86,87,88,89,90,91,60,61,62,63,72,80,76,79,81,82,73,75,74,77,78,83,84,85,64,65,69,66,67,68,71,70,94,96,95,92,93,97,98/F:m/rA:190cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6;s7;s8;s9;s10;;;;s11;s16;s17;s18;s13;s12;s14;s15;s16;s17;s18;s20;s19;s21;s22;s23;s24;s25;s9;s6;s7;s8;s26;s27;s28;s29;s1;s2;s3;s4;s30;s31;s32;s33;s34;s35;s36;s1s6;s2s7;s3s8;s4s9;d1;d2;d3;d4;s5s41;s30s42;s31s38;s32s43;s33s44;s36s37;s34s40;s35s39;s10;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s26;s27;s37;s50;s51;s52;s53;s54;s55;s14s42;s18s43;s23s38;s25s39;s24s44;s28s40;s29s41;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;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;/rC:11.9956,9.3959,0;-4.6799,3.3755,0;9.0497,5.1255,0;-9.0625,5.7193,0;-.8675,1.5027,0;9.8906,10.5711,0;-3.3552,4.4914,0;6.9412,6.2946,0;-6.9539,4.5504,0;-.8675,.4975,0;10.7581,11.0685,0;-2.4877,3.9939,0;7.8073,6.7945,0;-6.3097,5.3152,0;;-4.2605,10.1143,0;4.869,2.5119,0;2.7218,5.5517,0;10.7669,12.0685,0;-3.39,9.6219,0;4.0044,2.0094,0;2.3871,6.494,0;7.8131,7.7946,0;-1.6202,4.4914,0;-5.3242,5.1454,0;.8675,.4975,0;-5.125,9.6117,0;4.8719,3.5119,0;2.0775,4.7869,0;-3.3841,8.6167,0;9.8993,12.5762,0;3.1339,2.512,0;1.3981,6.6734,0;6.9441,8.2997,0;-1.6202,5.4966,0;-4.9794,4.2012,0;-6.6092,3.6061,0;9.023,11.0788,0;-3.3552,5.4966,0;6.0722,6.7997,0;.8675,1.5027,0;-5.1191,8.6065,0;4.0014,4.0145,0;1.0884,4.9663,0;12.6354,8.6273,0;-5.0201,2.4351,0;9.6917,4.3588,0;-9.7046,6.4859,0;-2.4007,8.7981,0;8.7876,13.9278,0;2.7937,1.5716,0;2.0079,8.3137,0;5.8284,9.648,0;-1.0152,7.1387,0;-3.848,2.8662,0;11.0102,9.2261,0;-3.6954,3.551,0;8.0647,4.9528,0;-8.0776,5.892,0;12.3414,10.3342,0;-5.3242,4.1403,0;9.3927,6.0649,0;-9.4054,4.7799,0;0,2.0104,0;-4.2486,8.1039,0;9.023,12.0839,0;3.1279,3.5171,0;.7437,5.9105,0;-5.6202,3.4267,0;6.0692,7.8048,0;-2.4877,6.0043,0;-1.4629,-1.1481,0;12.4836,11.3606,0;-1.8457,3.2272,0;8.7928,6.9643,0;.642,-.7667,0;-5.3919,11.4493,0;5.854,2.6846,0;11.3766,13.7088,0;-2.8044,11.271,0;5.1319,.671,0;4.1126,6.7861,0;1.4629,-1.1481,0;-6.8469,9.2993,0;-8.3329,3.3039,0;8.1524,14.7001,0;2.4535,.6313,0;2.3564,9.2511,0;5.1909,10.4184,0;-.6695,8.077,0;-3.2014,2.1033,0;-5.7144,6.9609,0;3.3616,4.7831,0;8.4181,9.4367,0;-4.3397,5.321,0;.1035,4.7936,0;5.472,5.1558,0;1.4725,3.1448,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.5673,10.1896,0;-3.8477,4.5777,0;6.6191,5.9122,0;-7.387,4.3004,0;-1.36,.5838,0;10.9268,10.5978,0;-2.8088,3.6105,0;7.9774,6.3244,0;-6.7427,5.5652,0;-.321,-.3833,0;-3.9417,10.4995,0;5.0405,2.0422,0;3.1563,5.7991,0;11.2586,11.9779,0;-2.8971,9.5385,0;3.6834,1.6261,0;2.3901,6.994,0;8.3051,7.7053,0;-1.4501,4.0212,0;-5.3256,5.6454,0;1.36,.5838,0;-5.2979,10.0808,0;5.3641,3.4242,0;2.5098,4.5356,0;-3.2085,8.1486,0;10.2237,12.9567,0;2.6411,2.5969,0;.9673,6.9273,0;7.2673,8.6811,0;-1.128,5.4088,0;-4.5472,4.4525,0;-6.6107,3.1061,0;8.5308,11.1666,0;-3.5281,5.9657,0;5.5797,6.886,0;1.3597,1.4149,0;-5.6118,8.6914,0;4.3235,4.3969,0;1.087,4.4663,0;13.0197,8.9472,0;12.2511,8.3074,0;12.9553,8.243,0;-5.4903,2.6052,0;-4.5499,2.265,0;-5.1902,1.9649,0;9.3084,4.0378,0;10.0751,4.6798,0;10.0128,3.9755,0;-10.0879,6.1649,0;-9.3213,6.807,0;-10.0256,6.8692,0;-2.4914,9.2898,0;-2.31,8.3064,0;-1.909,8.8888,0;8.4015,13.6101,0;9.1738,14.2454,0;3.2639,1.4015,0;2.3235,1.7417,0;2.4766,8.1395,0;1.5392,8.488,0;5.4432,9.3292,0;6.2136,9.9667,0;-1.4844,7.3115,0;-.5461,6.9658,0;-4.2294,2.5429,0;-3.4665,3.1894,0;10.8373,8.7569,0;-3.3733,3.1686,0;7.8933,4.4832,0;-7.9061,6.3617,0;-1.9551,-1.2359,0;12.6578,11.8293,0;-2.0172,2.7575,0;8.9656,7.4335,0;.4706,-1.2363,0;-5.2233,11.92,0;6.175,2.3013,0;11.8696,13.7923,0;-2.3127,11.3617,0;4.9618,.2008,0;4.2868,7.2548,0;1.9551,-1.2359,0;-7.1702,9.6807,0;-8.5044,2.8342,0;7.6591,14.6181,0;2.7757,.2489,0;2.8494,9.3345,0;4.6979,10.335,0;-.9894,8.4613,0;-3.3701,1.6326,0;
DuplicatesChEBI192472
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192472.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192472.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192472.sdf