CompChem-Database: details for selected entry

ChEBI192763_s0 (106308)

FormulaC72H120N6O49
MW1853.75
InChIKeyIYQBWCOFCGFICQ-RDJBUYSLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms247
Number_Heavy_Atoms127
Number_Rings10
Number_Bonds256
Rotat_Bonds62
Unbranched_Chain2
Chiral_Centers50
ONatoms55
HB_Donor30
HB_Acceptor30
OpenEye_HB_Donors30
OpenEye_HB_Acceptors49
Lipinski_HB_Donors30
Lipinski_HB_Acceptors55
Lipinski_Violations3
XLogP30
XLogP-17.55
logP-17.5402
PSA835.49
MR393.586
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2122.32746
PM7_Total_Energy_ev-26049.54541
PM7_Electronic_Energy_ev-540245.83532
PM7_Dipole_Debye8.03938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.374
PM7_LUMO_Energy_ev0.076
PM7_COSMO_Area_square_ang1219.62
PM7_COSMO_Volue_cubic_ang2061.77
PM7_Electron_Affinity_ev-0.076
PM7_Ionization_Energy_ev9.374
PM7_Energy_Gap_ev9.45
PM7_Global_Hardness_ev4.725
PM7_Global_Softness_ev0.21164021164021163
PM7_Chemical_Potential_ev-4.649
PM7_Electronigativity_ev4.649
PM7_Back_Donation_Energy_ev-1.18125
PM7_Electrophilicity_ev2.287111216931217
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{R},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-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-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-6-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-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)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)NC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)NC(=O)C)OC1C(C(C(C(O1)C)O)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)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2NC(=O)C)O)O)O)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[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[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/C72H120N6O49/c1-17-39(92)50(103)53(106)69(110-17)124-59-38(78-24(8)91)68(118-31(15-85)58(59)123-66-35(75-21(5)88)46(99)41(94)26(10-80)114-66)127-62-52(105)43(96)28(12-82)116-72(62)125-60-44(97)32(119-70(54(60)107)122-57-30(14-84)117-67(37(49(57)102)77-23(7)90)121-56-29(13-83)112-63(108)33(47(56)100)73-19(3)86)16-109-71-61(51(104)42(95)27(11-81)115-71)126-64-36(76-22(6)89)48(101)55(18(2)111-64)120-65-34(74-20(4)87)45(98)40(93)25(9-79)113-65/h17-18,25-72,79-85,92-108H,9-16H2,1-8H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)/f/h73-78H
InChI_3D1S/C72H120N6O49/c1-17-39(92)50(103)53(106)69(110-17)124-59-38(78-24(8)91)68(118-31(15-85)58(59)123-66-35(75-21(5)88)46(99)41(94)26(10-80)114-66)127-62-52(105)43(96)28(12-82)116-72(62)125-60-44(97)32(119-70(54(60)107)122-57-30(14-84)117-67(37(49(57)102)77-23(7)90)121-56-29(13-83)112-63(108)33(47(56)100)73-19(3)86)16-109-71-61(51(104)42(95)27(11-81)115-71)126-64-36(76-22(6)89)48(101)55(18(2)111-64)120-65-34(74-20(4)87)45(98)40(93)25(9-79)113-65/h17-18,25-72,79-85,92-108H,9-16H2,1-8H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)/t17-,18+,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+/m0/s1
AuxInfo1/1/N:63,64,57,58,59,60,61,62,65,66,68,67,70,71,72,69,37,43,1,2,3,4,5,6,38,39,41,40,44,45,46,42,7,8,9,10,11,12,25,23,24,27,26,28,14,15,13,16,17,19,21,20,33,34,30,29,31,32,18,22,36,35,47,50,48,49,51,52,53,54,56,55,73,74,75,76,77,78,112,113,115,114,116,117,118,79,80,81,82,83,84,105,103,104,107,106,108,96,97,95,98,99,100,102,101,109,110,111,127,85,91,92,86,87,90,89,93,94,88,122,121,124,123,119,120,126,125/F:m/rA:247cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s9;s10;s11;s12;;;;;s14;s15;s19;s20;s21;s22;s13;s16;s17;s18;s19;s22;s20;s21;s25;s23;s24;s26;s27;s28;s30;s29;s31;s32;s7;s8;s9;s10;s11;s12;s33;s34;s35;s36;s1;s2;s3;s4;s5;s6;s37;s43;s38;s39;s40;s41;s42;s44;s45;s46;s1s7;s2s8;s3s9;s4s10;s5s11;s6s12;d1;d2;d3;d4;d5;d6;s37s53;s38s48;s39s49;s42s54;s40s55;s41s56;s43s50;s44s47;s45s51;s46s52;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s25;s26;s27;s28;s33;s34;s47;s65;s66;s67;s68;s70;s71;s72;s18s53;s22s55;s29s51;s30s48;s32s49;s31s54;s35s52;s36s50;s56s69;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;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;s113;s114;s115;s116;s117;s118;/rC:-2.4473,-1.3237,0;1.9704,8.7713,0;13.9025,1.9097,0;6.6626,8.9041,0;3.6151,-2.4433,0;14.7207,-.9713,0;-.8675,.4975,0;2.2544,7.0627,0;15.5347,2.4893,0;6.6903,6.4934,0;3.5732,-.0328,0;13.0954,-.3725,0;;1.3928,7.5704,0;16.4037,2.9842,0;5.8272,6.9985,0;4.4393,-.5328,0;13.963,.1249,0;18.4095,.5789,0;11.5307,-2.7416,0;9.5238,6.3144,0;8.9143,.8823,0;.5195,7.0831,0;16.4154,3.9842,0;18.4095,-.4211,0;10.6646,-3.2415,0;10.3884,5.8118,0;8.5824,1.8257,0;.8675,.4975,0;4.9554,6.5086,0;5.3082,-.0379,0;13.9717,1.1249,0;17.5464,1.084,0;8.2677,.1194,0;11.5365,-1.7415,0;8.6534,5.822,0;17.5375,-.9212,0;.5077,6.078,0;15.5493,4.4944,0;9.7955,-2.7364,0;10.3825,4.8067,0;7.5938,2.008,0;4.9465,5.5035,0;.8675,1.5027,0;5.3112,.9673,0;13.1042,1.6326,0;-.8675,1.5027,0;2.2426,6.0576,0;14.6686,2.9996,0;6.6814,5.4882,0;3.5762,.9724,0;12.2279,.1352,0;16.6744,.5839,0;7.2792,.3017,0;10.6674,-1.2364,0;8.6475,4.8168,0;-3.0916,-.5589,0;2.3216,9.7076,0;13.2537,1.1487,0;7.0111,9.8414,0;3.2721,-3.3827,0;15.3605,-1.7399,0;18.6611,-2.2628,0;4.3271,3.8668,0;-.1165,4.4431,0;14.4416,5.8492,0;9.1954,-4.3803,0;12.107,5.1038,0;7.9451,2.9443,0;1.2132,2.441,0;5.6596,1.9046,0;12.4689,2.4049,0;-1.4629,-1.1481,0;2.6056,7.999,0;14.8859,1.7283,0;7.3001,8.1337,0;2.9731,-1.6766,0;13.7352,-1.1411,0;-2.7875,-2.264,0;.9839,8.6073,0;13.5678,2.852,0;5.6766,8.7372,0;4.6001,-2.2707,0;15.0664,-.033,0;16.6655,-.4212,0;1.3692,5.5601,0;14.6715,4.0047,0;6.9372,1.2469,0;9.7926,-1.7313,0;9.512,4.3041,0;5.8095,4.9882,0;0,2.0104,0;4.4452,1.4776,0;12.2278,1.1403,0;.642,-.7667,0;.285,8.9251,0;18.13,3.2712,0;5.1919,7.7708,0;5.5589,-1.8778,0;19.0144,2.2211,0;12.5161,-2.5718,0;8.8863,7.0849,0;-1.2076,6.8011,0;17.0299,5.6227,0;20.1332,-.1189,0;11.7881,-4.5832,0;10.9934,7.4539,0;9.5688,1.9897,0;18.1929,1.8469,0;7.9192,-.8179,0;-2.5903,1.1954,0;-.4732,3.5089,0;13.8086,6.6234,0;8.8525,-5.3196,0;13.0925,5.2736,0;1.5589,3.3794,0;6.0081,2.842,0;11.6966,1.7697,0;15.6884,.417,0;9.5518,.1119,0;1.8525,.6702,0;3.2291,6.2216,0;14.3202,2.0622,0;6.2937,.1319,0;11.8822,-.8032,0;7.6674,5.6551,0;8.2963,3.8806,0;-1.36,.5838,0;2.7458,6.9706,0;15.8534,2.1041,0;7.182,6.4027,0;3.081,.055,0;12.7722,-.754,0;-.321,-.3833,0;1.7183,7.9499,0;16.571,2.513,0;6.1516,7.379,0;4.1171,-.9152,0;14.1317,-.3458,0;18.9017,.4912,0;11.7007,-3.2117,0;9.8471,6.6959,0;9.3495,1.1285,0;.3549,7.5552,0;16.9068,3.8921,0;18.5796,-.8913,0;10.3424,-3.6239,0;10.8803,5.7226,0;8.5868,2.3256,0;1.0376,.0273,0;4.7894,6.9803,0;5.4769,-.5085,0;14.4634,1.0342,0;17.2265,1.4682,0;8.6992,-.1331,0;12.0285,-1.8308,0;8.486,6.2932,0;17.2165,-1.3045,0;.0166,6.1715,0;15.8748,4.874,0;9.3031,-2.6501,0;10.5526,4.3365,0;7.1638,2.263,0;4.4551,5.5956,0;1.3597,1.4149,0;5.8031,.8781,0;13.4286,2.0131,0;-1.0404,1.9719,0;2.4099,5.5864,0;14.1766,3.0888,0;6.8502,5.0175,0;3.4047,1.4421,0;11.7356,.2229,0;16.5057,1.0546,0;7.2762,-.1983,0;10.9907,-.855,0;8.1558,4.9075,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.8534,9.8832,0;2.7897,9.532,0;2.4972,10.1758,0;13.6342,.8243,0;12.8732,1.4731,0;12.9293,.7682,0;6.5424,10.0157,0;7.4797,9.6672,0;7.1853,10.3101,0;2.8024,-3.2112,0;3.7418,-3.5542,0;3.1006,-3.8524,0;15.7447,-1.42,0;14.9762,-2.0598,0;15.6803,-2.1242,0;19.0445,-1.9418,0;18.2778,-2.5838,0;18.9822,-2.6461,0;4.7947,3.6898,0;3.8594,4.0438,0;4.1501,3.3991,0;-.5836,4.6214,0;.3506,4.2647,0;14.8287,6.1657,0;14.0545,5.5327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DuplicatesChEBI192763_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192763_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192763_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192763_s0.sdf