CompChem-Database: details for selected entry

ChEBI192281 (105916)

FormulaC55H92N4O40
MW1449.33
InChIKeyKECFQQCRDIJAAE-LIAJJOMENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms191
Number_Heavy_Atoms99
Number_Rings8
Number_Bonds198
Rotat_Bonds50
Unbranched_Chain2
Chiral_Centers39
ONatoms44
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors25
OpenEye_HB_Acceptors40
Lipinski_HB_Donors25
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-15.26
logP-15.6741
PSA679.68
MR302.267
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1710.87751
PM7_Total_Energy_ev-20553.62388
PM7_Electronic_Energy_ev-348176.26017
PM7_Dipole_Debye18.6047
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.572
PM7_LUMO_Energy_ev0.353
PM7_COSMO_Area_square_ang1090.78
PM7_COSMO_Volue_cubic_ang1615.47
PM7_Electron_Affinity_ev-0.353
PM7_Ionization_Energy_ev9.572
PM7_Energy_Gap_ev9.925
PM7_Global_Hardness_ev4.9625
PM7_Global_Softness_ev0.20151133501259447
PM7_Chemical_Potential_ev-4.6095
PM7_Electronigativity_ev4.6095
PM7_Back_Donation_Energy_ev-1.240625
PM7_Electrophilicity_ev2.140805062972292
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-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-(hydroxymethyl)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)NC(=O)C)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]1NC(=O)C)O)O
InChI1/C55H92N4O40/c1-13(66)56-25-35(77)42(21(8-63)87-48(25)84)94-50-27(58-15(3)68)37(79)44(23(10-65)91-50)96-55-47(99-52-40(82)29(71)17(70)11-85-52)45(97-53-41(83)38(80)31(73)19(6-61)89-53)33(75)24(93-55)12-86-54-46(39(81)32(74)20(7-62)90-54)98-51-28(59-16(4)69)36(78)43(22(9-64)92-51)95-49-26(57-14(2)67)34(76)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/f/h56-59H
InChI_3D1S/C55H92N4O40/c1-13(66)56-25-35(77)42(21(8-63)87-48(25)84)94-50-27(58-15(3)68)37(79)44(23(10-65)91-50)96-55-47(99-52-40(82)29(71)17(70)11-85-52)45(97-53-41(83)38(80)31(73)19(6-61)89-53)33(75)24(93-55)12-86-54-46(39(81)32(74)20(7-62)90-54)98-51-28(59-16(4)69)36(78)43(22(9-64)92-51)95-49-26(57-14(2)67)34(76)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t17-,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+/m1/s1
AuxInfo1/1/N:45,46,47,48,49,50,51,53,54,55,5,52,1,2,3,4,10,30,31,32,34,35,36,33,6,7,8,9,15,19,20,21,22,12,11,14,13,16,17,26,27,23,24,25,18,28,29,37,38,39,40,41,42,44,43,56,57,58,59,87,88,89,90,91,92,60,61,62,63,72,77,80,81,82,83,74,73,76,75,78,79,84,85,86,64,99,69,65,66,68,71,70,67,94,95,96,93,97,98/F:m/rA:191cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6;s7;s8;s9;s10;;;;s12;s16;s17;s18;s11;s14;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s7;s8;s9;s26;s27;s29;s28;s1;s2;s3;s4;s30;s31;s32;s33;s34;s35;s36;s1s6;s2s7;s3s8;s4s9;d1;d2;d3;d4;s5s41;s30s38;s31s42;s33s43;s32s44;s34s37;s35s40;s36s39;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s26;s27;s37;s49;s50;s51;s53;s54;s55;s18s42;s23s39;s24s38;s25s43;s28s40;s29s41;s44s52;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;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;s92;/rC:9.012,-3.988,0;14.1864,6.2318,0;3.6814,-.8911,0;9.9725,9.2579,0;-.8675,1.5027,0;8.9985,-1.5771,0;12.6012,4.4153,0;5.2825,.9114,0;8.382,7.446,0;-.8675,.4975,0;8.0161,-1.39,0;13.5857,4.2397,0;4.2996,1.0956,0;9.366,7.2675,0;;-1.882,4.7435,0;5.1551,10.3077,0;1.8241,5.0831,0;13.9314,3.3013,0;-1.8849,5.7436,0;4.1716,10.4891,0;2.6902,5.5831,0;7.6815,-.4476,0;9.7088,6.3281,0;3.9622,2.037,0;.8675,.4975,0;-1.0174,4.241,0;5.4952,9.3673,0;1.8182,4.0831,0;13.286,2.5306,0;-1.0144,6.2462,0;3.5217,9.7223,0;3.5592,5.0779,0;8.3359,.3154,0;9.0612,5.5594,0;4.6144,2.802,0;9.6529,-.8141,0;11.9558,3.6446,0;5.9347,1.6763,0;7.7343,6.6773,0;.8675,1.5027,0;-.1469,4.7436,0;2.6872,3.578,0;4.8453,8.6005,0;9.999,-3.8269,0;14.5294,7.1711,0;3.3302,-1.8274,0;10.3182,10.1962,0;12.6954,.8833,0;.1052,7.5912,0;2.4061,11.0706,0;4.1594,6.7218,0;8.9458,1.9557,0;8.721,4.619,0;4.9601,3.7403,0;8.3791,-3.2138,0;13.2014,6.0591,0;4.6679,-.7271,0;8.987,9.0881,0;8.6581,-4.9233,0;14.8284,5.4651,0;3.0462,-.1188,0;10.6122,8.4893,0;0,2.0104,0;12.2949,2.6984,0;-.141,5.7487,0;3.5622,4.0728,0;3.8553,8.7741,0;9.3249,.136,0;8.0706,5.7301,0;5.6039,2.6255,0;-1.4629,-1.1481,0;7.0297,-1.554,0;15.3086,4.5468,0;3.3136,.9288,0;10.351,7.4402,0;1.1236,-1.3417,0;-2.4821,3.0996,0;6.1406,10.4775,0;15.0588,1.9628,0;-3.6077,5.4363,0;4.7815,12.1294,0;1.5667,6.9248,0;1.8525,.6702,0;-.3754,3.4743,0;10.7606,-2.169,0;12.358,-.0581,0;.745,8.3597,0;1.7686,11.841,0;9.2942,2.893,0;8.3808,3.6787,0;5.3058,4.6786,0;.8386,4.9134,0;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;9.4285,-1.8322,0;12.1682,4.6653,0;5.7133,.6576,0;7.9497,7.6973,0;-1.36,.5838,0;8.0102,-1.89,0;13.5858,4.7397,0;4.2952,.5956,0;9.3675,7.7675,0;-.321,-.3833,0;-2.3745,4.8299,0;5.158,10.8077,0;1.654,5.5533,0;14.3637,3.5525,0;-2.0564,6.2132,0;3.7401,10.7417,0;3.0123,5.9655,0;7.2463,-.6938,0;10.1419,6.5781,0;3.5277,1.7896,0;1.0376,.0273,0;-1.3395,3.8586,0;5.929,9.616,0;1.3262,4.1724,0;13.7197,2.2819,0;-1.3365,6.6285,0;3.0865,9.4761,0;4.0517,4.9916,0;7.9051,.5692,0;9.4942,5.3094,0;4.1829,3.0545,0;10.0895,-.5705,0;11.5221,3.3959,0;6.3706,1.9212,0;7.2998,6.4298,0;1.3597,1.4149,0;.0232,4.2734,0;2.364,3.1965,0;5.2776,8.3492,0;10.0795,-4.3204,0;9.9184,-3.3335,0;10.4924,-3.7464,0;14.0597,7.3426,0;14.999,6.9997,0;14.7008,7.6408,0;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;13.1661,.7146,0;12.2248,1.052,0;.4895,7.2713,0;-.2791,7.911,0;2.7914,11.3893,0;2.0209,10.7518,0;4.6291,6.5503,0;3.6897,6.8933,0;9.4144,1.7815,0;8.4771,2.1299,0;8.2508,4.7891,0;9.1912,4.4489,0;5.4293,3.5674,0;4.4909,3.9131,0;7.8856,-3.2944,0;12.8804,6.4425,0;4.9855,-1.1133,0;8.6671,9.4724,0;-1.9551,-1.2359,0;6.854,-2.0221,0;15.6307,4.1644,0;2.9949,1.314,0;10.672,7.0568,0;.9521,-1.8113,0;-2.9746,3.0133,0;6.3135,10.9466,0;15.551,2.0506,0;-3.9299,5.8187,0;4.4627,12.5146,0;1.7382,7.3945,0;2.0239,1.1399,0;.1171,3.5607,0;11.254,-2.0884,0;12.6813,-.4395,0;1.2377,8.2748,0;1.9429,12.3097,0;9.7872,2.9765,0;7.8885,3.5909,0;5.7986,4.7635,0;
DuplicatesChEBI192281
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192281.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192281.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192281.sdf