CompChem-Database: details for selected entry

ChEBI191997_s0_p0 (105697)

FormulaC50H81NO20
MW1016.18
InChIKeyAGGQBLQYYGOWKY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms71
Number_Rings10
Number_Bonds161
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers30
ONatoms21
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors21
Lipinski_HB_Donors12
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP-0.49
logP-2.4712
PSA319.84
MR249.763
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-862.35275
PM7_Total_Energy_ev-13326.65703
PM7_Electronic_Energy_ev-189460.51349
PM7_Dipole_Debye5.15276
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.251
PM7_LUMO_Energy_ev0.615
PM7_COSMO_Area_square_ang853.58
PM7_COSMO_Volue_cubic_ang1194
PM7_Electron_Affinity_ev-0.615
PM7_Ionization_Energy_ev8.251
PM7_Energy_Gap_ev8.866
PM7_Global_Hardness_ev4.433
PM7_Global_Softness_ev0.22558087074216107
PM7_Chemical_Potential_ev-3.818
PM7_Electronigativity_ev3.818
PM7_Back_Donation_Energy_ev-1.10825
PM7_Electrophilicity_ev1.644160162418227
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1~{S},2~{S},7~{R},10~{S},11~{R},14~{S},15~{S},16~{S},17~{R},20~{S},22~{S},23~{R})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy]tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6N5CC(CC6)C)C)C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O[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]1O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O
InChI1/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3
InChI_3D1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3/t20-,21+,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-/m0/s1
AuxInfo1/0/N:44,45,46,47,6,1,3,7,8,5,9,10,4,11,12,48,49,50,13,18,19,2,22,14,15,16,20,21,23,35,36,37,17,24,28,29,25,26,31,32,33,30,27,34,38,40,39,41,42,43,51,65,66,67,56,57,60,61,58,59,62,63,64,52,68,53,54,55,70,69,71/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s3;s5s14;s11s14;;s6s12;s17;s7s19;s11s17;s4s8;s13;s23;;;;s25;s27;s26;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s2s9s15;s10s16s17;s18;s19;s42;s43;s35;s36;s37;s12s20s21;s13s38;s35s39;s36s41;s37s40;s23;s24;s25;s26;s28;s29;s31;s32;s33;s48;s49;s50;s22s40;s27s38;s30s41;s34s39;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:12.6259,6.2516,0;11.6412,6.4263,0;13.2694,7.017,0;10.9976,5.6609,0;11.6027,9.0717,0;16.9238,11.8629,0;15.9392,12.0375,0;9.672,6.7756,0;10.3155,7.541,0;12.2463,9.8371,0;14.5714,8.7563,0;16.6213,10.1574,0;-.8675,1.5027,0;12.9284,7.957,0;11.9438,8.1317,0;13.572,8.7224,0;14.0196,10.2773,0;17.2649,10.9228,0;14.2962,11.2383,0;15.2956,11.2721,0;14.848,9.7172,0;10.013,5.8355,0;-.8675,.4975,0;;5.049,-.7419,0;5.6709,4.7755,0;1.5589,3.3794,0;4.1844,-1.2444,0;1.559,4.3794,0;6.0055,3.8331,0;.8675,.4975,0;5.0519,.2581,0;6.3153,5.5403,0;2.422,2.8743,0;3.3139,-.7418,0;2.431,4.8794,0;6.9945,3.6537,0;.8675,1.5027,0;4.1814,.7607,0;7.3043,5.3608,0;3.294,3.3743,0;11.3002,7.3663,0;13.2309,9.6624,0;18.3884,9.5811,0;14.4201,12.9839,0;10.6566,6.6009,0;12.8093,11.3609,0;2.7186,-2.3875,0;1.3075,6.2211,0;8.5022,2.7652,0;15.6367,10.3321,0;0,2.0104,0;3.308,.2633,0;3.303,4.3794,0;7.649,4.4166,0;-1.4629,-1.1481,0;.642,-.7667,0;6.7727,-.4397,0;5.0312,5.5441,0;5.3119,-2.5828,0;-.1647,4.0773,0;1.8525,.6702,0;5.3949,1.1975,0;6.9204,7.1823,0;2.3784,-3.3278,0;.6654,6.9878,0;9.3638,2.2575,0;8.2893,5.5334,0;1.2132,2.441,0;4.28,3.5412,0;3.5416,1.5293,0;12.7964,5.7816,0;13.5904,6.6336,0;13.7027,7.2665,0;10.8262,5.1912,0;11.4304,5.4104,0;11.2817,9.4551,0;11.1694,8.8222,0;17.4163,11.9492,0;16.9243,12.3629,0;16.1107,12.5072,0;15.5064,12.288,0;9.351,7.1589,0;9.2387,6.526,0;10.487,8.0106,0;9.8828,7.7914,0;12.4178,10.3068,0;11.8135,10.0876,0;14.536,8.2575,0;15.0637,8.6689,0;16.4498,9.6878,0;17.054,9.907,0;-1.3597,1.4149,0;-1.0404,1.9719,0;12.7579,8.427,0;12.1143,7.6617,0;13.7907,8.2728,0;14.4896,10.4478,0;17.6981,11.1724,0;13.8039,11.3256,0;15.7879,11.1848,0;15.2622,9.4372,0;10.0125,5.3355,0;-1.36,.5838,0;-.321,-.3833,0;5.2205,-1.2116,0;5.2364,4.5281,0;1.0667,3.4672,0;3.8634,-1.6278,0;1.3889,4.8496,0;6.0025,3.3331,0;1.0376,.0273,0;5.5442,.1704,0;5.883,5.7916,0;2.0988,2.4928,0;2.8212,-.6569,0;2.752,5.2628,0;6.8203,3.185,0;1.3597,1.4149,0;4.5035,1.1431,0;7.3058,5.8608,0;3.4627,2.9036,0;18.005,9.2601,0;18.7717,9.9021,0;18.7094,9.1977,0;14.9188,12.9485,0;13.9213,13.0193,0;14.4554,13.4826,0;10.2739,6.9227,0;11.0393,6.2791,0;10.3348,6.2182,0;13.2946,11.4814,0;12.324,11.2404,0;12.6888,11.8462,0;3.1888,-2.5575,0;2.2484,-2.2174,0;.9241,5.9001,0;1.6908,6.5421,0;8.2484,2.3345,0;8.7561,3.196,0;-1.9551,-1.2359,0;.4706,-1.2363,0;7.0938,-.823,0;4.5384,5.4593,0;5.1418,-3.053,0;-.4857,4.4607,0;2.0239,1.1399,0;5.8873,1.2838,0;6.6005,7.5666,0;2.7006,-3.7102,0;.173,6.9015,0;9.3593,1.7576,0;
DuplicatesChEBI191997_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191997_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191997_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191997_s0_p0.sdf