CompChem-Database: details for selected entry

ChEBI192482 (106068)

FormulaC53H89N3O39
MW1392.28
InChIKeyUKEVALFFSIBKGQ-KLZOHVEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms95
Number_Rings8
Number_Bonds191
Rotat_Bonds47
Unbranched_Chain2
Chiral_Centers39
ONatoms42
HB_Donor24
HB_Acceptor24
OpenEye_HB_Donors24
OpenEye_HB_Acceptors39
Lipinski_HB_Donors24
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-13.67
logP-15.1812
PSA650.58
MR289.651
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1658.83118
PM7_Total_Energy_ev-19785.42186
PM7_Electronic_Energy_ev-319328.31367
PM7_Dipole_Debye5.80161
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.71
PM7_LUMO_Energy_ev0.294
PM7_COSMO_Area_square_ang1058.03
PM7_COSMO_Volue_cubic_ang1541.72
PM7_Electron_Affinity_ev-0.294
PM7_Ionization_Energy_ev9.71
PM7_Energy_Gap_ev10.004
PM7_Global_Hardness_ev5.002
PM7_Global_Softness_ev0.19992003198720512
PM7_Chemical_Potential_ev-4.708
PM7_Electronigativity_ev4.708
PM7_Back_Donation_Energy_ev-1.2505
PM7_Electrophilicity_ev2.215640143942423
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})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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-5-hydroxy-6-(hydroxymethyl)-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)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)C)O)O)O)NC(=O)C)OC8C(C(C(CO8)O)O)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]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)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[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]1O)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C53H89N3O39/c1-12-26(67)33(74)37(78)50(82-12)92-42-25(56-15(4)65)48(88-22(10-62)41(42)91-51-38(79)34(75)28(69)17(5-57)84-51)94-44-35(76)29(70)18(6-58)85-52(44)93-43-30(71)19(7-59)86-53(45(43)95-49-36(77)27(68)16(66)11-81-49)90-40-21(9-61)87-47(24(32(40)73)55-14(3)64)89-39-20(8-60)83-46(80)23(31(39)72)54-13(2)63/h12,16-53,57-62,66-80H,5-11H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)/f/h54-56H
InChI_3D1S/C53H89N3O39/c1-12-26(67)33(74)37(78)50(82-12)92-42-25(56-15(4)65)48(88-22(10-62)41(42)91-51-38(79)34(75)28(69)17(5-57)84-51)94-44-35(76)29(70)18(6-58)85-52(44)93-43-30(71)19(7-59)86-53(45(43)95-49-36(77)27(68)16(66)11-81-49)90-40-21(9-61)87-47(24(32(40)73)55-14(3)64)89-39-20(8-60)83-46(80)23(31(39)72)54-13(2)63/h12,16-53,57-62,66-80H,5-11H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)/t12-,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-/m0/s1
AuxInfo1/1/N:47,44,45,46,48,49,50,51,52,53,4,29,1,2,3,8,30,31,32,33,34,35,5,6,7,17,12,18,19,20,9,10,13,14,15,24,25,26,21,22,23,11,16,27,28,36,37,38,39,40,41,42,43,54,55,56,83,84,85,86,87,88,57,58,59,68,75,71,76,77,78,69,70,72,73,74,79,80,81,82,60,61,65,62,63,64,66,67,91,93,92,89,90,94,95/F:m/rA:184cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;;s13;s14;s15;s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s5;s6;s7;s24;s25;s26;s27;s28;s1;s2;s3;s29;s30;s31;s32;s33;s34;s35;s1s5;s2s6;s3s7;d1;d2;d3;s4s39;s29s40;s30s41;s31s42;s32s43;s33s36;s34s37;s35s38;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s24;s25;s26;s36;s48;s49;s50;s51;s52;s53;s11s40;s16s42;s21s37;s23s41;s22s43;s27s38;s28s39;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;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;/rC:-10.1103,3.0511,0;-4.9351,2.6702,0;9.5279,4.5477,0;-.8675,1.5027,0;-8.5359,4.8769,0;-3.3552,4.4914,0;7.9009,5.1417,0;-.8675,.4975,0;-7.6669,4.382,0;-2.4877,3.9939,0;8.7669,5.6417,0;;13.2121,6.1088,0;10.0381,10.9285,0;5.8287,1.3591,0;2.7218,5.5517,0;13.2151,5.1088,0;9.0552,11.1127,0;4.9641,.8565,0;2.3871,6.494,0;-6.8009,4.882,0;-1.6202,4.4914,0;8.7728,6.6417,0;.8675,.4975,0;12.3475,6.6113,0;10.3755,9.9871,0;5.8316,2.3591,0;2.0775,4.7869,0;12.3445,4.6061,0;8.4031,10.3478,0;4.0935,1.3591,0;1.3981,6.6734,0;-6.8038,5.8872,0;-1.6202,5.4966,0;7.9037,7.1469,0;-8.5388,5.8821,0;-3.3552,5.4966,0;7.0318,5.6469,0;.8675,1.5027,0;11.477,6.1086,0;9.7234,9.2222,0;4.961,2.8617,0;1.0884,4.9663,0;-10.4478,2.1098,0;-5.2753,1.7299,0;10.1699,3.781,0;13.4721,3.2678,0;7.2914,11.6993,0;3.4982,-.2865,0;2.0079,8.3137,0;-6.2036,7.5311,0;-1.0152,7.1387,0;6.7881,8.4951,0;-9.1264,3.2296,0;-3.9506,2.8458,0;8.5429,4.375,0;-10.7568,3.814,0;-5.5793,3.435,0;9.8708,5.487,0;0,2.0104,0;11.4711,5.1035,0;8.7339,9.3986,0;4.0876,2.3643,0;.7437,5.9105,0;-7.6728,6.3924,0;-2.4877,6.0043,0;7.0288,6.652,0;-1.4629,-1.1481,0;-7.0226,3.6172,0;-1.8457,3.2272,0;.642,-.7667,0;13.8122,7.7527,0;11.7636,11.2205,0;6.8136,1.5318,0;14.9379,5.416,0;9.6698,12.7513,0;6.0915,-.4819,0;4.1126,6.7861,0;1.4629,-1.1481,0;11.7054,7.3779,0;11.0131,9.2167,0;-10.2607,5.5698,0;6.6562,12.4716,0;3.1581,-1.2269,0;2.3564,9.2511,0;-5.8607,8.4704,0;-.6695,8.077,0;6.1506,9.2656,0;10.4915,5.9388,0;3.8414,4.2067,0;-5.0781,5.1893,0;9.3777,8.2838,0;.1035,4.7936,0;6.4317,4.003,0;1.4725,3.1448,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.0286,4.9618,0;-3.8477,4.5777,0;7.5787,4.7593,0;-1.36,.5838,0;-7.9868,3.9977,0;-2.8088,3.6105,0;8.937,5.1715,0;-.321,-.3833,0;13.7046,6.0224,0;10.0426,11.4285,0;6.0001,.8894,0;3.1563,5.7991,0;13.3865,4.6391,0;8.6244,11.3665,0;4.643,.4732,0;2.3901,6.994,0;-6.6294,4.4124,0;-1.4501,4.0212,0;9.2647,6.5525,0;1.36,.5838,0;12.6696,6.9937,0;10.81,10.2345,0;6.3238,2.2713,0;2.5098,4.5356,0;12.0247,4.2218,0;7.9672,10.1029,0;3.6008,1.444,0;.9673,6.9273,0;-6.3113,5.8009,0;-1.128,5.4088,0;8.227,7.5283,0;-8.713,6.3508,0;-3.5281,5.9657,0;6.5393,5.7332,0;1.3597,1.4149,0;11.3069,6.5788,0;10.1549,8.9696,0;5.2832,3.2441,0;1.087,4.4663,0;-10.9184,2.2785,0;-9.9771,1.9411,0;-10.6165,1.6391,0;-5.7454,1.9,0;-4.8051,1.5598,0;-5.4454,1.2597,0;9.7865,3.46,0;10.5532,4.102,0;10.4909,3.3976,0;13.0897,2.9456,0;13.8545,3.59,0;13.7943,2.8854,0;7.6776,12.0169,0;6.9053,11.3817,0;3.9684,-.4566,0;3.028,-.1164,0;2.4766,8.1395,0;1.5392,8.488,0;-6.6733,7.7026,0;-5.734,7.3596,0;-1.4844,7.3115,0;-.5461,6.9658,0;6.4028,8.1764,0;7.1733,8.8139,0;-8.8031,2.8481,0;-3.6285,2.4634,0;8.3714,3.9053,0;-1.9551,-1.2359,0;-7.1927,3.147,0;-2.0172,2.7575,0;.4706,-1.2363,0;14.3047,7.839,0;11.9378,11.6892,0;7.1347,1.1484,0;15.26,5.0336,0;9.3522,13.1374,0;5.9214,-.952,0;4.2868,7.2548,0;1.9551,-1.2359,0;11.8769,7.8476,0;11.506,9.3001,0;-10.584,5.9513,0;6.8318,12.9398,0;3.4802,-1.6093,0;2.8494,9.3345,0;-6.1817,8.8538,0;-.9894,8.4613,0;5.6576,9.1821,0;
DuplicatesChEBI192482
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192482.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192482.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192482.sdf