CompChem-Database: details for selected entry

ChEBI182968 (97858)

FormulaC44H74N4O31
MW1155.08
InChIKeyMMRDWULEEDBQBQ-VGCFONLKNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms79
Number_Rings6
Number_Bonds158
Rotat_Bonds40
Unbranched_Chain2
Chiral_Centers30
ONatoms35
HB_Donor20
HB_Acceptor20
OpenEye_HB_Donors20
OpenEye_HB_Acceptors31
Lipinski_HB_Donors20
Lipinski_HB_Acceptors35
Lipinski_Violations3
XLogP30
XLogP-12.42
logP-11.9616
PSA541.61
MR243.469
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1336.7468
PM7_Total_Energy_ev-16302.42658
PM7_Electronic_Energy_ev-238450.93723
PM7_Dipole_Debye7.9679
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.739
PM7_LUMO_Energy_ev0.213
PM7_COSMO_Area_square_ang911.98
PM7_COSMO_Volue_cubic_ang1279.43
PM7_Electron_Affinity_ev-0.213
PM7_Ionization_Energy_ev9.739
PM7_Energy_Gap_ev9.952
PM7_Global_Hardness_ev4.976
PM7_Global_Softness_ev0.20096463022508038
PM7_Chemical_Potential_ev-4.763
PM7_Electronigativity_ev4.763
PM7_Back_Donation_Energy_ev-1.244
PM7_Electrophilicity_ev2.279558782154341
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~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O
InChI1/C44H74N4O31/c1-11(54)45-21-31(64)35(18(8-52)70-39(21)68)76-42-24(48-14(4)57)32(65)36(19(9-53)74-42)77-43-34(67)37(28(61)17(7-51)73-43)78-44-38(79-41-23(47-13(3)56)30(63)26(59)16(6-50)72-41)33(66)27(60)20(75-44)10-69-40-22(46-12(2)55)29(62)25(58)15(5-49)71-40/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/f/h45-48H
InChI_3D1S/C44H74N4O31/c1-11(54)45-21-31(64)35(18(8-52)70-39(21)68)76-42-24(48-14(4)57)32(65)36(19(9-53)74-42)77-43-34(67)37(28(61)17(7-51)73-43)78-44-38(79-41-23(47-13(3)56)30(63)26(59)16(6-50)72-41)33(66)27(60)20(75-44)10-69-40-22(46-12(2)55)29(62)25(58)15(5-49)71-40/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,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-/m1/s1
AuxInfo1/1/N:35,38,36,37,40,39,41,43,44,42,1,4,2,3,24,23,26,27,28,25,5,8,6,7,16,15,17,18,12,10,9,11,13,21,19,20,14,22,29,32,30,31,33,34,45,48,46,47,71,70,72,73,74,49,52,50,51,65,64,66,67,62,60,59,61,63,68,69,79,57,54,53,55,58,56,76,77,75,78/F:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7;s8;;;s10;s12;s13;s14;s9;s11;s14;s13;s15;s16;s17;s18;s19;s20;s5;s6;s7;s8;s21;s22;s1;s2;s3;s4;s23;s24;s26;s25;s27;s28;s1s5;s2s6;s3s7;s4s8;d1;d2;d3;d4;s23s30;s24s32;s26s33;s25s34;s27s29;s28s31;s9;s10;s11;s12;s13;s15;s16;s17;s18;s21;s29;s39;s40;s41;s43;s44;s14s34;s19s31;s20s33;s22s30;s32s42;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;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;/rC:-2.4473,-1.3237,0;16.4581,-.0129,0;3.6151,-2.4433,0;6.2161,-7.2664,0;-.8675,.4975,0;14.3531,1.1623,0;3.5732,-.0328,0;8.5988,-6.8985,0;;15.2206,1.6598,0;4.4393,-.5328,0;8.9389,-7.8389,0;12.2698,-2.6142,0;9.6534,1.0097,0;15.2294,2.6598,0;9.9224,-8.0202,0;11.4037,-3.1142,0;9.3215,1.953,0;.8675,.4975,0;5.3082,-.0379,0;9.0068,.2468,0;12.2756,-1.6142,0;14.3618,3.1675,0;10.5723,-7.2534,0;10.5347,-2.609,0;8.3329,2.1353,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;13.4855,1.67,0;3.5762,.9724,0;9.2487,-6.1316,0;8.0183,.4291,0;11.4066,-1.109,0;-3.0916,-.5589,0;17.0979,-.7815,0;3.2721,-3.3827,0;5.3486,-7.7639,0;13.2501,4.519,0;12.0955,-6.3918,0;8.9476,3.7738,0;9.9345,-4.2529,0;1.4725,3.1448,0;5.921,2.6076,0;-1.4629,-1.1481,0;15.4727,-.1827,0;2.9731,-1.6766,0;7.0806,-7.769,0;-2.7875,-2.264,0;16.8039,.9255,0;4.6001,-2.2707,0;6.2191,-6.2664,0;13.4855,2.6752,0;10.2387,-6.3052,0;7.6763,1.3743,0;10.5317,-1.6039,0;0,2.0104,0;4.4452,1.4776,0;.642,-.7667,0;16.946,1.9519,0;5.5589,-1.8778,0;8.9287,-9.5889,0;13.2552,-2.4444,0;15.8391,4.3001,0;11.4328,-8.9041,0;12.0457,-3.8809,0;11.0478,2.24,0;8.397,-1.3935,0;-2.5903,1.1954,0;12.6149,5.2913,0;12.9659,-5.8995,0;9.2988,4.7101,0;1.8182,4.0831,0;6.2695,3.545,0;10.769,-.3386,0;1.8525,.6702,0;7.0328,.2593,0;12.8806,.0279,0;9.5916,-5.1923,0;-1.36,.5838,0;14.0298,.7809,0;3.081,.055,0;8.2789,-6.5142,0;-.321,-.3833,0;15.3893,1.1891,0;4.1171,-.9152,0;8.4462,-7.9238,0;12.4399,-3.0844,0;10.0886,1.2559,0;15.7211,2.5691,0;9.7482,-8.4889,0;11.0816,-3.4966,0;9.3259,2.453,0;1.0376,.0273,0;5.4769,-.5085,0;9.4384,-.0058,0;12.7676,-1.7034,0;14.6862,3.548,0;10.891,-7.6386,0;10.0422,-2.5227,0;7.9029,2.3904,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;12.9933,1.7578,0;3.4047,1.4421,0;8.8164,-5.8804,0;8.0154,-.0709,0;11.7298,-.7276,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;17.4822,-.4616,0;16.7136,-1.1013,0;17.4178,-1.1657,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;5.0999,-7.3301,0;5.5973,-8.1976,0;4.9148,-8.0126,0;12.864,4.2014,0;13.6363,4.8366,0;11.8493,-5.9566,0;12.3417,-6.827,0;9.4157,3.5982,0;8.4794,3.9494,0;10.4042,-4.4244,0;9.4648,-4.0815,0;1.0033,3.3177,0;1.9417,2.9719,0;5.4523,2.7819,0;6.3897,2.4334,0;-1.1407,-1.5305,0;15.2998,-.6518,0;2.4806,-1.763,0;7.0792,-8.269,0;.4706,-1.2363,0;17.1203,2.4205,0;6.0516,-1.7929,0;8.4942,-9.8363,0;13.5751,-2.8287,0;16.3321,4.3836,0;11.4298,-9.4041,0;11.8742,-4.3506,0;11.2234,2.7082,0;8.7158,-1.7787,0;-2.9125,1.5778,0;12.1216,5.2093,0;12.9703,-5.3995,0;9.792,4.7921,0;1.4983,4.4674,0;5.9507,3.9302,0;
DuplicatesChEBI182968
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182968.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182968.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182968.sdf