CompChem-Database: details for selected entry

ChEBI189699 (103860)

FormulaC74H124N4O54
MW1933.79
InChIKeyKOENYLROANSBOM-KDCMLQAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms256
Number_Heavy_Atoms132
Number_Rings11
Number_Bonds266
Rotat_Bonds66
Unbranched_Chain2
Chiral_Centers55
ONatoms58
HB_Donor33
HB_Acceptor33
OpenEye_HB_Donors33
OpenEye_HB_Acceptors54
Lipinski_HB_Donors33
Lipinski_HB_Acceptors58
Lipinski_Violations3
XLogP30
XLogP-18.44
logP-20.7854
PSA896.9
MR403.062
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2316.32668
PM7_Total_Energy_ev-27453.0858
PM7_Electronic_Energy_ev-538898.21601
PM7_Dipole_Debye18.96449
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.198
PM7_LUMO_Energy_ev0.174
PM7_COSMO_Area_square_ang1420.63
PM7_COSMO_Volue_cubic_ang2149.62
PM7_Electron_Affinity_ev-0.174
PM7_Ionization_Energy_ev9.198
PM7_Energy_Gap_ev9.372
PM7_Global_Hardness_ev4.686
PM7_Global_Softness_ev0.21340162185232608
PM7_Chemical_Potential_ev-4.512
PM7_Electronigativity_ev4.512
PM7_Back_Donation_Energy_ev-1.1715
PM7_Electrophilicity_ev2.1722304737516005
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{S},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-6-[[(2~{S},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]oxymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)CO)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)NC(=O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)O)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[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@H]2O)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[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)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)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/C74H124N4O54/c1-16-35(90)45(100)51(106)68(114-16)112-15-30-59(60(34(64(111)116-30)78-21(6)89)129-69-52(107)46(101)36(91)17(2)115-69)128-65-31(75-18(3)86)42(97)58(28(13-85)121-65)127-72-55(110)61(130-74-63(50(105)40(95)25(10-82)120-74)132-67-33(77-20(5)88)44(99)57(27(12-84)123-67)126-71-54(109)48(103)38(93)23(8-80)118-71)41(96)29(124-72)14-113-73-62(49(104)39(94)24(9-81)119-73)131-66-32(76-19(4)87)43(98)56(26(11-83)122-66)125-70-53(108)47(102)37(92)22(7-79)117-70/h16-17,22-74,79-85,90-111H,7-15H2,1-6H3,(H,75,86)(H,76,87)(H,77,88)(H,78,89)/f/h75-78H
InChI_3D1S/C74H124N4O54/c1-16-35(90)45(100)51(106)68(114-16)112-15-30-59(60(34(64(111)116-30)78-21(6)89)129-69-52(107)46(101)36(91)17(2)115-69)128-65-31(75-18(3)86)42(97)58(28(13-85)121-65)127-72-55(110)61(130-74-63(50(105)40(95)25(10-82)120-74)132-67-33(77-20(5)88)44(99)57(27(12-84)123-67)126-71-54(109)48(103)38(93)23(8-80)118-71)41(96)29(124-72)14-113-73-62(49(104)39(94)24(9-81)119-73)131-66-32(76-19(4)87)43(98)56(26(11-83)122-66)125-70-53(108)47(102)37(92)22(7-79)117-70/h16-17,22-74,79-85,90-111H,7-15H2,1-6H3,(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t16-,17-,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-,56+,57+,58+,59+,60+,61-,62-,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74+/m0/s1
AuxInfo1/1/N:65,64,60,62,61,63,67,66,69,68,73,72,71,70,74,39,38,1,3,2,4,41,40,43,42,47,46,45,44,48,5,7,6,8,21,20,23,22,25,24,26,9,11,10,14,13,16,15,18,17,34,31,33,32,35,29,28,27,30,12,19,37,36,49,50,52,51,57,53,55,54,56,59,58,75,77,76,78,117,116,119,118,122,121,120,79,81,80,82,104,103,106,105,108,107,109,94,96,95,98,97,100,99,102,101,113,110,112,111,114,115,131,132,84,83,90,86,85,89,88,91,93,92,87,127,126,128,125,123,124,130,129/F:m/rA:256cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7;s8;;;;;;;;s13;s14;s15;s16;s17;s18;s19;s9;s10;s11;s12;s13;s15;s16;s14;s19;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s8;s5;s6;s7;s31;s32;s33;s35;s34;s36;s37;s1;s2;s3;s4;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s1s5;s2s6;s3s7;s4s8;d1;d2;d3;d4;s38s53;s39s57;s40s54;s41s55;s44s56;s42s58;s43s59;s48s49;s45s50;s46s51;s47s52;s9;s10;s11;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s31;s32;s33;s34;s35;s49;s66;s67;s68;s69;s71;s72;s73;s12s53;s19s58;s30s50;s28s54;s29s55;s27s56;s36s51;s37s52;s57s74;s59s70;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;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s64;s65;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s76;s77;s78;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;s113;s114;s115;s116;s117;s118;s119;s120;s121;s122;/rC:-2.1922,-.6184,0;5.7009,-5.1981,0;8.632,7.8508,0;-8.1184,2.1186,0;-.8675,.4975,0;4.9337,-2.9125,0;7.0309,6.0483,0;-6.0481,.8831,0;;4.285,-3.6735,0;8.0138,5.864,0;-5.1792,.3881,0;-8.259,-2.8511,0;-2.7202,7.1232,0;-1.0448,-4.5451,0;11.4212,1.6741,0;7.5505,-1.8111,0;4.7737,7.7704,0;4.4708,1.4283,0;-8.9099,-2.092,0;-3.7036,7.3045,0;-.7129,-5.4885,0;12.0745,2.4313,0;8.2016,-1.052,0;3.7913,7.9575,0;4.1362,2.3706,0;.8675,.4975,0;3.3005,-3.4979,0;8.3511,4.9226,0;-4.3131,.8882,0;-7.275,-2.6726,0;-.3981,-3.7823,0;10.4378,1.8556,0;-2.3801,6.1827,0;3.8265,.6635,0;6.5666,-1.6325,0;5.1083,6.828,0;-8.5736,-1.1448,0;-4.3535,6.5377,0;.2756,-5.6709,0;11.7409,3.3795,0;7.8652,-.1047,0;3.1369,7.1945,0;3.1471,2.55,0;.8675,1.5027,0;2.9613,-2.5516,0;7.699,4.1577,0;-4.3161,1.8933,0;-6.0511,1.8883,0;-.8675,1.5027,0;4.5946,-1.9662,0;6.3787,5.2833,0;-6.9386,-1.7254,0;.5904,-3.9646,0;10.1042,2.8038,0;2.8375,.8429,0;-3.03,5.4159,0;6.2302,-.6853,0;4.4538,6.065,0;-2.5324,-1.5588,0;6.3384,-5.9685,0;8.9832,8.7871,0;-9.1039,2.2884,0;-10.2999,-.8578,0;-5.8768,5.6762,0;1.7807,-6.5637,0;11.7668,5.1293,0;8.8517,.0592,0;1.6086,6.3419,0;3.7569,4.1903,0;1.2132,2.441,0;2.3193,-1.7849,0;7.094,2.5156,0;-3.7159,3.5372,0;-1.2077,-.4429,0;6.0494,-4.2608,0;7.6455,7.6868,0;-7.7727,1.1802,0;-2.8364,.1464,0;4.7149,-5.365,0;9.2672,7.0784,0;-7.4786,2.8871,0;-7.5862,-.9567,0;-4.02,5.5895,0;.9323,-4.9099,0;10.7541,3.5706,0;2.4927,1.7871,0;6.8778,.0834,0;3.4648,6.2444,0;-5.1851,2.3985,0;0,2.0104,0;3.6067,-1.781,0;6.7094,4.3342,0;.642,-.7667,0;3.6799,-5.3156,0;9.7393,6.156,0;-7.6491,-4.4915,0;-1.7347,7.2929,0;-1.6822,-3.7746,0;11.0699,.7378,0;7.202,-2.7484,0;5.7601,7.9343,0;-10.0217,-3.4435,0;-3.0938,8.9448,0;-2.4392,-5.7754,0;13.1821,1.0765,0;9.3132,-2.4035,0;4.4107,9.5942,0;5.1221,2.5375,0;-5.5495,-2.9647,0;-.0496,-2.845,0;8.7114,1.5687,0;-1.2605,4.8377,0;3.4808,-.2748,0;-6.3995,2.8256,0;2.6407,-7.0739,0;11.7815,6.1292,0;9.8381,.2232,0;.7353,5.8548,0;1.5589,3.3794,0;1.5526,-2.4269,0;6.7483,1.5772,0;-6.2988,-.9568,0;5.5904,.0833,0;-2.5903,1.1954,0;1.5759,-3.7949,0;9.4667,3.5743,0;1.8525,.6702,0;5.5806,-1.7994,0;5.7435,6.0557,0;-3.3729,4.4766,0;4.1054,5.1277,0;-1.36,.5838,0;5.3682,-2.6651,0;6.6001,6.3021,0;-6.2168,.4124,0;-.321,-.3833,0;4.7165,-3.9261,0;8.0182,6.364,0;-4.857,.0057,0;-8.6897,-3.105,0;-2.7172,7.6231,0;-1.48,-4.7913,0;11.8512,1.419,0;7.9813,-2.0649,0;4.7795,8.2704,0;4.9053,1.6757,0;-9.3451,-1.8458,0;-4.1352,7.5571,0;-.7173,-5.9885,0;12.5104,2.6762,0;8.6368,-.8058,0;3.3613,8.2126,0;4.1391,2.8706,0;1.0376,.0273,0;3.299,-3.9979,0;8.7856,5.17,0;-4.1416,.4185,0;-7.272,-3.1726,0;-.8297,-3.5297,0;10.4333,1.3556,0;-1.9463,6.4314,0;4.2588,.4122,0;6.5636,-2.1325,0;5.5435,7.0741,0;-8.5794,-.6448,0;-4.6723,6.9229,0;.1,-6.139,0;12.2344,3.46,0;7.8711,.3952,0;2.8204,7.5816,0;2.7163,2.8039,0;1.3597,1.4149,0;2.5276,-2.8003,0;8.1305,3.9051,0;-3.8236,1.807,0;-6.543,1.799,0;-1.0404,1.9719,0;4.599,-1.4663,0;5.9428,5.0385,0;-6.5041,-1.9728,0;.5933,-3.4647,0;9.669,2.5577,0;2.836,.3429,0;-2.5977,5.1646,0;5.7957,-.9327,0;4.8846,5.8112,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-3.0025,-1.3887,0;5.9532,-6.2873,0;6.7237,-5.6498,0;6.6572,-6.3538,0;9.4513,8.6114,0;8.515,8.9627,0;9.1588,9.2552,0;-9.1888,1.7956,0;-9.5966,2.3733,0;-9.019,2.7811,0;-10.3819,-1.351,0;-10.2179,-.3646,0;-10.7931,-.7758,0;-6.1229,6.1114,0;-5.6306,5.241,0;-6.312,5.43,0;1.5256,-6.9938,0;2.0358,-6.1337,0;12.2667,5.122,0;11.2668,5.1367,0;8.9336,-.434,0;8.7697,.5525,0;1.365,6.7786,0;1.8522,5.9053,0;4.2256,4.0161,0;3.2883,4.3646,0;.744,2.6139,0;1.6824,2.2682,0;1.9983,-1.4016,0;2.7027,-1.4639,0;6.6248,2.6884,0;7.5631,2.3427,0;-4.1856,3.7087,0;-3.2462,3.3657,0;-.8856,-.8253,0;6.5424,-4.1773,0;7.3279,8.0729,0;-8.0926,.7959,0;.4706,-1.2363,0;3.1872,-5.4005,0;10.058,5.7708,0;-7.9679,-4.8767,0;-1.5618,7.7621,0;-2.1752,-3.8581,0;11.3875,.3517,0;7.5208,-3.1336,0;5.9358,8.4025,0;-10.5149,-3.3615,0;-3.4126,9.3301,0;-2.6149,-6.2436,0;13.6756,1.157,0;9.8065,-2.3215,0;4.0942,9.9813,0;5.2964,3.0062,0;-5.3753,-3.4333,0;-.3684,-2.4597,0;8.3939,1.9549,0;-.7678,4.9226,0;2.9881,-.3597,0;-6.0808,3.2108,0;2.6348,-7.5739,0;12.2182,6.3728,0;10.1557,-.163,0;.306,6.1111,0;1.239,3.7637,0;1.639,-2.9194,0;6.2555,1.4924,0;
DuplicatesChEBI189699
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189699.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189699.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189699.sdf