CompChem-Database: details for selected entry

ChEBI191936 (105650)

FormulaC51H86N2O38
MW1335.23
InChIKeyPYZPWPIDUKYOQC-RMSXYIAVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms91
Number_Rings8
Number_Bonds184
Rotat_Bonds44
Unbranched_Chain2
Chiral_Centers39
ONatoms40
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors23
OpenEye_HB_Acceptors38
Lipinski_HB_Donors23
Lipinski_HB_Acceptors40
Lipinski_Violations3
XLogP30
XLogP-12.41
logP-14.6883
PSA621.48
MR277.035
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1635.66564
PM7_Total_Energy_ev-19018.18693
PM7_Electronic_Energy_ev-327865.60233
PM7_Dipole_Debye9.90676
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.562
PM7_LUMO_Energy_ev0.578
PM7_COSMO_Area_square_ang894.6
PM7_COSMO_Volue_cubic_ang1495.54
PM7_Electron_Affinity_ev-0.578
PM7_Ionization_Energy_ev9.562
PM7_Energy_Gap_ev10.14
PM7_Global_Hardness_ev5.07
PM7_Global_Softness_ev0.19723865877712032
PM7_Chemical_Potential_ev-4.492
PM7_Electronigativity_ev4.492
PM7_Back_Donation_Energy_ev-1.2675
PM7_Electrophilicity_ev1.9899471400394477
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-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-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-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)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]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[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)NC(=O)C
InChI1/C51H86N2O38/c1-11-23(60)30(67)35(72)46(80-11)79-10-20-40(41(22(44(76)82-20)53-14(4)58)89-49-37(74)31(68)24(61)12(2)81-49)88-45-21(52-13(3)57)29(66)39(18(7-56)85-45)87-51-43(91-48-34(71)25(62)15(59)8-77-48)42(90-50-38(75)33(70)27(64)17(6-55)84-50)28(65)19(86-51)9-78-47-36(73)32(69)26(63)16(5-54)83-47/h11-12,15-51,54-56,59-76H,5-10H2,1-4H3,(H,52,57)(H,53,58)/f/h52-53H
InChI_3D1S/C51H86N2O38/c1-11-23(60)30(67)35(72)46(80-11)79-10-20-40(41(22(44(76)82-20)53-14(4)58)89-49-37(74)31(68)24(61)12(2)81-49)88-45-21(52-13(3)57)29(66)39(18(7-56)85-45)87-51-43(91-48-34(71)25(62)15(59)8-77-48)42(90-50-38(75)33(70)27(64)17(6-55)84-50)28(65)19(86-51)9-78-47-36(73)32(69)26(63)16(5-54)83-47/h11-12,15-51,54-56,59-76H,5-10H2,1-4H3,(H,52,57)(H,53,58)/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-/m0/s1
AuxInfo1/1/N:46,45,43,44,48,47,50,3,49,51,29,28,1,2,6,31,30,33,32,34,4,5,16,15,9,18,17,19,7,11,10,13,12,22,25,26,23,24,20,21,8,14,27,35,36,40,41,37,38,39,42,52,53,83,82,84,54,55,64,72,71,66,74,73,75,65,68,67,70,69,76,79,80,77,78,81,56,90,91,58,57,62,60,59,63,61,88,87,85,86,89/F:m/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;;;;;;s10;s11;s12;s13;s14;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s4;s22;s23;s24;s25;s26;s27;s1;s2;s28;s29;s30;s31;s32;s33;s34;s1s4;s2s5;d1;d2;s3s37;s28s38;s29s40;s30s39;s31s41;s32s42;s34s35;s33s36;s6;s7;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s35;s47;s48;s50;s8s38;s14s39;s21s36;s20s42;s27s37;s41s49;s40s51;s3;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;s53;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;/rC:3.6814,-.8911,0;9.7539,-3.8658,0;-.8675,1.5027,0;5.2825,.9114,0;9.4749,-2.1564,0;-.8675,.4975,0;4.2996,1.0956,0;8.4925,-1.9693,0;;6.8128,-6.0399,0;10.991,4.7513,0;-1.882,4.7435,0;5.7084,10.1057,0;1.8241,5.0831,0;7.1392,-6.9852,0;11.857,4.2512,0;-1.8849,5.7436,0;6.5773,9.6108,0;2.6902,5.5831,0;3.9622,2.037,0;8.1579,-1.0269,0;.8675,.4975,0;7.4639,-5.2809,0;-1.0174,4.241,0;10.1221,4.2563,0;4.8423,9.6057,0;1.8182,4.0831,0;8.1266,-7.1734,0;11.8541,3.246,0;-1.0144,6.2462,0;6.5803,8.6056,0;3.5592,5.0779,0;4.6144,2.802,0;8.8124,-.2639,0;10.1293,-1.3934,0;5.9347,1.6763,0;.8675,1.5027,0;8.4513,-5.469,0;-.1469,4.7436,0;10.1191,3.2511,0;4.8453,8.6005,0;2.6872,3.578,0;3.3302,-1.8274,0;10.7409,-3.7047,0;9.6265,-8.075,0;12.4543,1.6021,0;.1052,7.5912,0;7.1901,6.9653,0;4.1594,6.7218,0;4.9601,3.7403,0;9.4222,1.3765,0;4.6679,-.7271,0;9.1209,-3.0916,0;3.0462,-.1188,0;9.4,-4.8011,0;0,2.0104,0;8.7877,-6.4162,0;10.9851,2.7409,0;-.141,5.7487,0;5.7143,8.0953,0;3.5622,4.0728,0;9.8014,-.4432,0;5.6039,2.6255,0;-1.4629,-1.1481,0;3.3136,.9288,0;1.1236,-1.3417,0;5.7052,-4.6851,0;10.3512,5.5198,0;-2.4821,3.0996,0;4.5809,11.4441,0;5.4112,-7.2621,0;12.4572,5.8951,0;-3.6077,5.4363,0;7.1679,11.2581,0;1.5667,6.9248,0;1.8525,.6702,0;7.8179,-4.3456,0;-.3754,3.4743,0;8.3975,3.9591,0;3.1195,9.2984,0;10.7623,-2.1676,0;.745,8.3597,0;7.5386,6.028,0;5.3058,4.6786,0;8.4719,-3.7191,0;.8386,4.9134,0;7.0463,.3247,0;3.3247,2.8075,0;1.2132,2.441,0;4.5023,7.6611,0;9.7706,2.3138,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.7133,.6576,0;9.9049,-2.4115,0;-1.36,.5838,0;4.2952,.5956,0;7.9993,-2.0512,0;-.321,-.3833,0;6.3762,-6.2835,0;11.3132,5.1336,0;-2.3745,4.8299,0;6.0283,10.49,0;1.654,5.5533,0;7.1318,-7.4852,0;12.3493,4.1634,0;-2.0564,6.2132,0;7.0701,9.5259,0;3.0123,5.9655,0;3.5277,1.7896,0;7.7227,-1.273,0;1.0376,.0273,0;7.0339,-5.0258,0;-1.3395,3.8586,0;9.9533,4.727,0;4.6709,10.0754,0;1.3262,4.1724,0;7.9483,-7.6405,0;12.3466,3.3324,0;-1.3365,6.6285,0;7.0723,8.6948,0;4.0517,4.9916,0;4.1829,3.0545,0;8.3816,-.01,0;10.566,-1.1498,0;6.3706,1.9212,0;1.3597,1.4149,0;8.9446,-5.387,0;.0232,4.2734,0;9.6271,3.3403,0;4.3528,8.6868,0;2.364,3.1965,0;2.862,-1.6518,0;3.7983,-2.003,0;3.1546,-2.2956,0;10.8214,-4.1982,0;10.6603,-3.2113,0;11.2343,-3.6242,0;9.3689,-8.5035,0;9.8841,-7.6465,0;10.055,-8.3326,0;12.9239,1.7736,0;11.9846,1.4307,0;12.6258,1.1325,0;-.2791,7.911,0;.4895,7.2713,0;7.6588,7.1395,0;6.7214,6.791,0;3.6897,6.8933,0;4.6291,6.5503,0;5.4293,3.5674,0;4.4909,3.9131,0;8.9535,1.5507,0;9.8908,1.2022,0;4.9855,-1.1133,0;8.6275,-3.1722,0;-1.9551,-1.2359,0;2.9949,1.314,0;.9521,-1.8113,0;5.2117,-4.7656,0;10.5241,5.989,0;-2.9746,3.0133,0;4.751,11.9143,0;5.2329,-7.7292,0;12.9497,5.9814,0;-3.9299,5.8187,0;7.6598,11.3474,0;1.7382,7.3945,0;2.0239,1.1399,0;7.5014,-3.9585,0;.1171,3.5607,0;8.0776,4.3434,0;2.7974,9.6808,0;11.2557,-2.087,0;.5721,8.8289,0;8.0316,5.9445,0;5.7986,4.7635,0;
DuplicatesChEBI191936
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191936.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191936.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191936.sdf