CompChem-Database: details for selected entry

ChEBI189561 (103760)

FormulaC52H88N2O39
MW1365.26
InChIKeyBAYTZKVVBAFFRZ-KPBOYRJQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms93
Number_Rings8
Number_Bonds188
Rotat_Bonds46
Unbranched_Chain2
Chiral_Centers40
ONatoms41
HB_Donor24
HB_Acceptor24
OpenEye_HB_Donors24
OpenEye_HB_Acceptors39
Lipinski_HB_Donors24
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-13.05
logP-15.3274
PSA641.71
MR283.004
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1689.10088
PM7_Total_Energy_ev-19463.66363
PM7_Electronic_Energy_ev-327038.90126
PM7_Dipole_Debye4.83104
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.535
PM7_LUMO_Energy_ev0.362
PM7_COSMO_Area_square_ang986.15
PM7_COSMO_Volue_cubic_ang1501.94
PM7_Electron_Affinity_ev-0.362
PM7_Ionization_Energy_ev9.535
PM7_Energy_Gap_ev9.897
PM7_Global_Hardness_ev4.9485
PM7_Global_Softness_ev0.2020814388198444
PM7_Chemical_Potential_ev-4.5865
PM7_Electronigativity_ev4.5865
PM7_Back_Donation_Energy_ev-1.237125
PM7_Electrophilicity_ev2.1254907800343537
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-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-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-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)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](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[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C
InChI1/C52H88N2O39/c1-11-23(60)30(67)35(72)47(82-11)81-10-20-42(43(22(45(78)84-20)54-14(4)59)92-50-38(75)31(68)24(61)12(2)83-50)91-46-21(53-13(3)58)29(66)41(17(7-57)87-46)90-52-40(77)44(93-51-39(76)33(70)26(63)16(6-56)86-51)28(65)19(89-52)9-80-49-37(74)34(71)27(64)18(88-49)8-79-48-36(73)32(69)25(62)15(5-55)85-48/h11-12,15-52,55-57,60-78H,5-10H2,1-4H3,(H,53,58)(H,54,59)/f/h53-54H
InChI_3D1S/C52H88N2O39/c1-11-23(60)30(67)35(72)47(82-11)81-10-20-42(43(22(45(78)84-20)54-14(4)59)92-50-38(75)31(68)24(61)12(2)83-50)91-46-21(53-13(3)58)29(66)41(17(7-57)87-46)90-52-40(77)44(93-51-39(76)33(70)26(63)16(6-56)86-51)28(65)19(89-52)9-80-49-37(74)34(71)27(64)18(88-49)8-79-48-36(73)32(69)25(62)15(5-55)85-48/h11-12,15-52,55-57,60-78H,5-10H2,1-4H3,(H,53,58)(H,54,59)/t11-,12-,15+,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-/m0/s1
AuxInfo1/1/N:46,45,43,44,48,47,51,49,50,52,28,27,1,2,30,29,33,31,32,34,3,4,14,13,16,15,17,18,5,8,7,10,9,11,23,24,25,21,22,26,19,20,6,12,35,36,40,41,42,37,38,39,53,54,85,84,86,55,56,72,71,74,73,75,76,65,67,66,69,68,70,79,80,81,77,78,82,83,91,92,93,58,57,63,61,59,64,62,60,90,89,87,88/F:m/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;;;s7;s8;s9;s10;s11;s12;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s3;s21;s22;s26;s23;s24;s25;s1;s2;s27;s28;s29;s30;s31;s32;s33;s34;s1s3;s2s4;d1;d2;s27s37;s28s40;s29s38;s32s39;s30s41;s31s42;s34s35;s33s36;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s35;s47;s48;s51;s6s37;s12s38;s20s36;s19s39;s41s49;s42s50;s40s52;s3;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;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;/rC:-2.1954,1.6096,0;-6.1459,-.6794,0;-.8675,.4975,0;-4.5714,1.1464,0;;-3.7025,.6515,0;-1.0542,-2.9491,0;-.9474,6.48,0;7.1053,5.0715,0;3.9291,-9.9514,0;7.7537,-4.8832,0;5.3113,.9776,0;-1.9158,-3.4568,0;-.0785,5.9851,0;7.9757,4.5791,0;3.0543,-9.4667,0;6.8935,-5.3933,0;5.3172,-.0224,0;.8675,.4975,0;-2.8364,1.1515,0;-1.0572,-1.9491,0;6.2407,4.5688,0;-1.8135,5.98,0;4.7891,-9.4411,0;7.7477,-3.8832,0;4.4452,1.4776,0;-2.7893,-2.9593,0;-.0755,4.9799,0;7.9817,3.574,0;3.0395,-8.4616,0;6.0186,-4.8985,0;4.4481,-.5276,0;.8675,1.5027,0;-2.8394,2.1567,0;-4.5744,2.1516,0;-.8675,1.5027,0;-1.9307,-1.4517,0;6.2467,3.5637,0;3.5762,.9724,0;-1.8105,4.9748,0;4.7743,-8.436,0;6.8727,-3.3883,0;-3.1804,1.7823,0;-6.4833,-1.6207,0;-3.7757,-2.7953,0;.273,4.0425,0;8.5964,1.9355,0;2.4103,-6.8287,0;5.4379,-6.5493,0;5.5796,-1.8626,0;1.2132,2.441,0;-2.4964,3.0961,0;-1.8525,.6702,0;-5.1619,-.5009,0;-1.5534,2.3762,0;-6.7924,.0835,0;-2.8011,-1.9542,0;-.9415,4.4696,0;7.1172,3.0611,0;3.5732,-.0327,0;3.8994,-7.9412,0;6.0037,-3.8935,0;-3.7084,2.6619,0;0,2.0104,0;1.1236,-1.3417,0;.6677,-2.6368,0;-2.0749,7.8184,0;5.9737,6.4065,0;5.0723,-11.2763,0;9.4746,-4.5657,0;-.7804,-4.7885,0;.5121,7.6324,0;8.5613,6.2283,0;2.4833,-11.121,0;8.0328,-6.7217,0;7.0391,.2899,0;-.0717,-2.1188,0;4.5188,4.2564,0;-3.5363,5.6727,0;6.5082,-9.1135,0;8.3332,-2.234,0;3.3177,2.8159,0;-6.2963,1.8393,0;8.9477,.9992,0;2.0507,-5.8955,0;1.5589,3.3794,0;-2.575,-.6869,0;5.9065,2.6233,0;-1.852,1.3271,0;2.5912,.7997,0;5.1061,-7.4927,0;6.2262,-2.6254,0;-2.1535,4.0354,0;-1.0376,.0273,0;-5.0642,1.2313,0;-.321,-.3833,0;-4.0224,.2672,0;-.8799,-3.4178,0;-.6275,6.8643,0;7.424,5.4567,0;3.6137,-10.3394,0;7.9293,-5.3513,0;5.804,.8927,0;-2.2346,-3.842,0;.4143,5.9002,0;8.4687,4.4957,0;2.5606,-9.3877,0;6.5759,-5.7795,0;5.49,-.4915,0;1.0376,.0273,0;-2.6649,.6819,0;-.8885,-1.4784,0;6.0678,5.038,0;-1.9849,6.4496,0;4.9661,-9.9087,0;8.2407,-3.9666,0;4.7662,1.8609,0;-2.9566,-3.4305,0;.4165,5.0691,0;8.4734,3.6647,0;2.5486,-8.5567,0;5.5251,-4.818,0;4.1294,-.9128,0;1.3597,1.4149,0;-2.3469,2.0704,0;-4.7486,2.6203,0;-1.0404,1.9719,0;-1.6108,-1.0674,0;5.7539,3.6485,0;3.4047,1.4421,0;-2.303,5.0611,0;5.2677,-8.5165,0;7.1915,-3.0031,0;-3.2667,1.2898,0;-3.094,2.2747,0;-3.6729,1.8686,0;-6.954,-1.452,0;-6.0127,-1.7894,0;-6.6521,-2.0914,0;-3.8577,-3.2886,0;-3.6938,-2.3021,0;-4.269,-2.7134,0;-.1957,3.8683,0;.7416,4.2168,0;.4472,3.5739,0;9.0645,2.1111,0;8.1283,1.7598,0;1.9437,-7.0084,0;2.8768,-6.6489,0;5.9096,-6.7152,0;4.9662,-6.3834,0;5.961,-1.5393,0;5.1982,-2.1859,0;1.6824,2.2682,0;.744,2.6139,0;-2.9661,3.2676,0;-2.0267,2.9246,0;-2.1735,.2869,0;-4.8387,-.8824,0;.9521,-1.8113,0;.991,-3.0182,0;-1.9048,8.2886,0;6.1424,6.8772,0;4.9078,-11.7485,0;9.799,-4.9462,0;-.9478,-5.2596,0;1.004,7.7216,0;9.053,6.319,0;1.9924,-11.216,0;7.8669,-7.1934,0;7.3623,-.0915,0;.2482,-1.7346,0;4.1955,4.6378,0;-3.8584,6.0551,0;6.8348,-9.492,0;8.8249,-2.1433,0;3.4877,3.2861,0;-6.6195,2.2207,0;9.4409,.9173,0;1.5568,-5.8179,0;2.0517,3.4643,0;
DuplicatesChEBI189561
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189561.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189561.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189561.sdf