CompChem-Database: details for selected entry

ChEBI192277 (105912)

FormulaC53H89N3O40
MW1408.28
InChIKeyTWEFXPVZAQIPES-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-1708.58786
PM7_Total_Energy_ev-20080.82778
PM7_Electronic_Energy_ev-337451.26848
PM7_Dipole_Debye20.07625
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.332
PM7_LUMO_Energy_ev0.29
PM7_COSMO_Area_square_ang1040.12
PM7_COSMO_Volue_cubic_ang1562.66
PM7_Electron_Affinity_ev-0.29
PM7_Ionization_Energy_ev9.332
PM7_Energy_Gap_ev9.622
PM7_Global_Hardness_ev4.811
PM7_Global_Softness_ev0.20785699438786115
PM7_Chemical_Potential_ev-4.521
PM7_Electronigativity_ev4.521
PM7_Back_Donation_Energy_ev-1.20275
PM7_Electrophilicity_ev2.1242403866140096
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})-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]-5-hydroxy-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)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(96-49-37(78)26(67)15(66)10-82-49)43(94-51-39(80)35(76)28(69)17(5-58)86-51)30(71)22(90-53)11-83-52-44(36(77)29(70)18(6-59)87-52)95-48-25(56-14(3)65)32(73)41(20(8-61)89-48)92-50-38(79)34(75)27(68)16(4-57)85-50/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(96-49-37(78)26(67)15(66)10-82-49)43(94-51-39(80)35(76)28(69)17(5-58)86-51)30(71)22(90-53)11-83-52-44(36(77)29(70)18(6-59)87-52)95-48-25(56-14(3)65)32(73)41(20(8-61)89-48)92-50-38(79)34(75)27(68)16(4-57)85-50/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:44,45,46,48,47,49,51,52,53,4,50,1,2,3,8,30,29,31,33,34,35,32,5,6,7,12,18,17,19,20,9,11,10,14,13,15,24,26,25,21,22,23,16,27,28,36,37,38,39,41,40,43,42,54,55,56,85,84,86,87,88,89,57,58,59,68,72,77,76,78,79,69,71,70,74,73,75,80,82,81,83,60,96,65,62,61,64,67,66,63,91,92,93,90,94,95/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;s28;s27;s1;s2;s3;s29;s30;s31;s32;s33;s34;s35;s1s5;s2s6;s3s7;d1;d2;d3;s4s39;s29s40;s30s41;s32s42;s31s43;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;s16s40;s21s37;s22s41;s23s42;s27s38;s28s39;s43s50;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:9.4885,-4.5673,0;3.6814,-.8911,0;9.9725,9.2579,0;-.8675,1.5027,0;9.4749,-2.1564,0;5.2825,.9114,0;8.382,7.446,0;-.8675,.4975,0;8.4925,-1.9693,0;4.2996,1.0956,0;9.366,7.2675,0;;-2.6211,4.6162,0;12.7979,3.0977,0;5.1551,10.3077,0;1.8241,5.0831,0;-2.624,5.6162,0;13.4467,3.8587,0;4.1716,10.4891,0;2.6902,5.5831,0;8.1579,-1.0269,0;9.7088,6.3281,0;3.9622,2.037,0;.8675,.4975,0;-1.7565,4.1137,0;11.8134,3.2734,0;5.4952,9.3673,0;1.8182,4.0831,0;-1.7535,6.1188,0;13.1076,4.805,0;3.5217,9.7223,0;3.5592,5.0779,0;8.8124,-.2639,0;9.0612,5.5594,0;4.6144,2.802,0;10.1293,-1.3934,0;5.9347,1.6763,0;7.7343,6.6773,0;.8675,1.5027,0;-.886,4.6163,0;11.4743,4.2197,0;2.6872,3.578,0;4.8453,8.6005,0;10.4754,-4.4062,0;3.3302,-1.8274,0;10.3182,10.1962,0;-.6339,7.4638,0;13.1232,6.5549,0;1.9985,8.8607,0;4.1594,6.7218,0;9.1608,.6735,0;8.4658,3.9138,0;4.9601,3.7403,0;8.8555,-3.7931,0;4.6679,-.7271,0;8.987,9.0881,0;9.1345,-5.5025,0;3.0462,-.1188,0;10.6122,8.4893,0;0,2.0104,0;-.8801,5.6214,0;12.1197,4.9903,0;3.5622,4.0728,0;3.8553,8.7741,0;9.8014,-.4432,0;8.0706,5.7301,0;5.6039,2.6255,0;-1.4629,-1.1481,0;7.5061,-2.1332,0;3.3136,.9288,0;11.0897,7.5696,0;1.1236,-1.3417,0;-3.2212,2.9723,0;12.1928,1.4557,0;6.1406,10.4775,0;-4.3468,5.309,0;14.5623,2.5104,0;4.7815,12.1294,0;2.0482,6.3498,0;1.8525,.6702,0;-1.1145,3.347,0;10.0888,2.9764,0;11.237,-2.7482,0;.0059,8.2324,0;13.1321,7.5549,0;1.1281,8.3684,0;9.5093,1.6108,0;8.1256,2.9734,0;5.3058,4.6786,0;.0995,4.786,0;7.0463,.3247,0;10.8323,4.9864,0;3.3247,2.8075,0;6.6148,8.0223,0;1.2132,2.441,0;4.5023,7.6611,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.9049,-2.4115,0;5.7133,.6576,0;7.9497,7.6973,0;-1.36,.5838,0;8.4867,-2.4692,0;4.2952,.5956,0;9.3675,7.7675,0;-.321,-.3833,0;-3.1136,4.7025,0;13.2294,2.8451,0;5.158,10.8077,0;1.654,5.5533,0;-2.7955,6.0859,0;13.8812,4.1061,0;3.7401,10.7417,0;3.0123,5.9655,0;7.7227,-1.273,0;10.1419,6.5781,0;3.5277,1.7896,0;1.0376,.0273,0;-2.0787,3.7313,0;11.8119,2.7734,0;5.929,9.616,0;1.3262,4.1724,0;-2.0756,6.5012,0;13.6006,4.8884,0;3.203,10.1075,0;4.0517,4.9916,0;8.3816,-.01,0;9.4942,5.3094,0;4.1829,3.0545,0;10.566,-1.1498,0;6.3706,1.9212,0;7.2998,6.4298,0;1.3597,1.4149,0;-.7159,4.1461,0;11.0406,3.971,0;2.364,3.1965,0;5.2776,8.3492,0;10.5559,-4.8996,0;10.3948,-3.9127,0;10.9689,-4.3256,0;2.862,-1.6518,0;3.7983,-2.003,0;3.1546,-2.2956,0;10.7874,10.0234,0;9.849,10.3691,0;10.491,10.6654,0;-1.0182,7.7837,0;-.2496,7.1439,0;13.6232,6.5505,0;12.6232,6.5594,0;2.2446,8.4255,0;1.7523,9.296,0;4.6291,6.5503,0;3.6897,6.8933,0;9.6295,.4992,0;8.6922,.8477,0;7.9957,4.0839,0;8.936,3.7437,0;5.4293,3.5674,0;4.4909,3.9131,0;8.362,-3.8736,0;4.9855,-1.1133,0;8.6671,9.4724,0;-1.9551,-1.2359,0;7.3304,-2.6013,0;2.9949,1.314,0;11.4107,7.1863,0;.9521,-1.8113,0;-3.7137,2.886,0;12.5127,1.0713,0;6.3135,10.9466,0;-4.669,5.6914,0;15.0553,2.5938,0;4.4627,12.5146,0;2.2197,6.8195,0;2.0239,1.1399,0;-.622,3.4334,0;9.769,3.3607,0;11.7305,-2.6677,0;-.167,8.7016,0;13.5673,7.801,0;1.1236,7.8685,0;10.0023,1.6942,0;7.6334,2.8856,0;5.7986,4.7635,0;
DuplicatesChEBI192277
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192277.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192277.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192277.sdf