CompChem-Database: details for selected entry

ChEBI192256 (105896)

FormulaC45H76N2O33
MW1173.09
InChIKeyDUXDNXBUMUKCPK-ZZNLRWNBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms80
Number_Rings7
Number_Bonds162
Rotat_Bonds38
Unbranched_Chain2
Chiral_Centers34
ONatoms35
HB_Donor20
HB_Acceptor20
OpenEye_HB_Donors20
OpenEye_HB_Acceptors33
Lipinski_HB_Donors20
Lipinski_HB_Acceptors35
Lipinski_Violations3
XLogP30
XLogP-10.67
logP-12.5125
PSA542.33
MR244.652
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1429.17833
PM7_Total_Energy_ev-16670.03276
PM7_Electronic_Energy_ev-264611.68241
PM7_Dipole_Debye11.0988
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.639
PM7_LUMO_Energy_ev0.46
PM7_COSMO_Area_square_ang823.5
PM7_COSMO_Volue_cubic_ang1294.2
PM7_Electron_Affinity_ev-0.46
PM7_Ionization_Energy_ev9.639
PM7_Energy_Gap_ev10.099
PM7_Global_Hardness_ev5.0495
PM7_Global_Softness_ev0.19803940984255866
PM7_Chemical_Potential_ev-4.5895
PM7_Electronigativity_ev4.5895
PM7_Back_Donation_Energy_ev-1.262375
PM7_Electrophilicity_ev2.085702569561343
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-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-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-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)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)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]([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/C45H76N2O33/c1-10-21(54)27(60)31(64)41(70-10)69-9-18-35(36(20(39(67)72-18)47-13(4)52)78-43-32(65)28(61)22(55)11(2)71-43)77-40-19(46-12(3)51)26(59)34(17(7-50)75-40)76-45-38(80-42-30(63)23(56)14(53)8-68-42)37(25(58)16(6-49)74-45)79-44-33(66)29(62)24(57)15(5-48)73-44/h10-11,14-45,48-50,53-67H,5-9H2,1-4H3,(H,46,51)(H,47,52)/f/h46-47H
InChI_3D1S/C45H76N2O33/c1-10-21(54)27(60)31(64)41(70-10)69-9-18-35(36(20(39(67)72-18)47-13(4)52)78-43-32(65)28(61)22(55)11(2)71-43)77-40-19(46-12(3)51)26(59)34(17(7-50)75-40)76-45-38(80-42-30(63)23(56)14(53)8-68-42)37(25(58)16(6-49)74-45)79-44-33(66)29(62)24(57)15(5-48)73-44/h10-11,14-45,48-50,53-67H,5-9H2,1-4H3,(H,46,51)(H,47,52)/t10-,11-,14+,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-/m0/s1
AuxInfo1/1/N:41,40,38,39,42,43,44,3,45,26,25,1,2,6,27,28,29,30,4,5,15,14,9,16,17,7,11,10,12,20,23,21,22,18,19,8,13,24,31,32,36,33,34,35,37,46,47,72,73,74,48,49,57,64,63,59,65,66,58,61,60,62,67,70,68,69,71,50,80,52,51,55,53,54,56,78,77,75,76,79/F:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;;;;;s10;s11;s12;s13;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18;s19;s5;s4;s20;s21;s22;s23;s24;s1;s2;s25;s26;s27;s28;s29;s30;s1s4;s2s5;d1;d2;s3s33;s25s34;s26s36;s27s35;s28s37;s30s31;s29s32;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s20;s21;s22;s23;s31;s42;s43;s44;s8s34;s13s35;s19s32;s18s37;s24s33;s36s45;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;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;/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;1.8241,5.0831,0;7.1392,-6.9852,0;11.857,4.2512,0;-1.8849,5.7436,0;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;1.8182,4.0831,0;8.1266,-7.1734,0;11.8541,3.246,0;-1.0144,6.2462,0;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;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;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;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;9.8714,6.0962,0;-2.4821,3.0996,0;5.4112,-7.2621,0;12.4572,5.8951,0;-3.6077,5.4363,0;1.5667,6.9248,0;1.8525,.6702,0;7.8179,-4.3456,0;-.3754,3.4743,0;8.3975,3.9591,0;10.7623,-2.1676,0;.745,8.3597,0;4.5023,7.6611,0;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;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;1.654,5.5533,0;7.1318,-7.4852,0;12.3493,4.1634,0;-2.0564,6.2132,0;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;1.3262,4.1724,0;7.9483,-7.6405,0;12.3466,3.3324,0;-1.3365,6.6285,0;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;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;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;10.0442,6.5654,0;-2.9746,3.0133,0;5.2329,-7.7292,0;12.9497,5.9814,0;-3.9299,5.8187,0;1.7382,7.3945,0;2.0239,1.1399,0;7.5014,-3.9585,0;.1171,3.5607,0;8.0776,4.3434,0;11.2557,-2.087,0;.5721,8.8289,0;4.1813,8.0445,0;5.7986,4.7635,0;
DuplicatesChEBI192256
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192256.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192256.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192256.sdf