CompChem-Database: details for selected entry

ChEBI184382 (99108)

FormulaC54H91N3O40
MW1422.31
InChIKeyWMQCPYBBKBZERA-JUPAZBPPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms188
Number_Heavy_Atoms97
Number_Rings8
Number_Bonds195
Rotat_Bonds49
Unbranched_Chain2
Chiral_Centers40
ONatoms43
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors25
OpenEye_HB_Acceptors40
Lipinski_HB_Donors25
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-14.3
logP-15.8203
PSA670.81
MR295.62
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1725.31813
PM7_Total_Energy_ev-20231.76799
PM7_Electronic_Energy_ev-336189.23139
PM7_Dipole_Debye3.40159
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.632
PM7_LUMO_Energy_ev0.241
PM7_COSMO_Area_square_ang1063.04
PM7_COSMO_Volue_cubic_ang1580.59
PM7_Electron_Affinity_ev-0.241
PM7_Ionization_Energy_ev9.632
PM7_Energy_Gap_ev9.873
PM7_Global_Hardness_ev4.9365
PM7_Global_Softness_ev0.20257267294641954
PM7_Chemical_Potential_ev-4.6955
PM7_Electronigativity_ev4.6955
PM7_Back_Donation_Energy_ev-1.234125
PM7_Electrophilicity_ev2.2331328117087006
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~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-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-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)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[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)NC(=O)C
InChI1/C54H91N3O40/c1-12-26(65)35(74)39(78)50(86-12)85-11-22-44(33(72)23(47(82)87-22)55-13(2)62)94-49-25(57-15(4)64)34(73)43(19(8-61)91-49)95-53-42(81)45(96-54-46(38(77)29(68)18(7-60)90-54)97-48-24(56-14(3)63)32(71)27(66)16(5-58)88-48)31(70)21(93-53)10-84-52-41(80)37(76)30(69)20(92-52)9-83-51-40(79)36(75)28(67)17(6-59)89-51/h12,16-54,58-61,65-82H,5-11H2,1-4H3,(H,55,62)(H,56,63)(H,57,64)/f/h55-57H
InChI_3D1S/C54H91N3O40/c1-12-26(65)35(74)39(78)50(86-12)85-11-22-44(33(72)23(47(82)87-22)55-13(2)62)94-49-25(57-15(4)64)34(73)43(19(8-61)91-49)95-53-42(81)45(96-54-46(38(77)29(68)18(7-60)90-54)97-48-24(56-14(3)63)32(71)27(66)16(5-58)88-48)31(70)21(93-53)10-84-52-41(80)37(76)30(69)20(92-52)9-83-51-40(79)36(75)28(67)17(6-59)89-51/h12,16-54,58-61,65-82H,5-11H2,1-4H3,(H,55,62)(H,56,63)(H,57,64)/t12-,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-,53-,54+/m0/s1
AuxInfo1/1/N:47,44,45,46,48,49,50,53,51,52,54,28,1,2,3,29,30,32,35,31,33,34,4,5,6,16,15,17,19,18,20,8,7,9,10,11,12,13,23,24,25,26,22,21,14,27,36,37,38,40,41,42,39,43,55,56,57,87,88,89,90,58,59,60,77,76,78,80,79,81,70,69,71,72,73,74,75,82,83,84,85,86,95,96,97,61,67,62,64,66,68,65,63,92,93,91,94/F:m/rA:188cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;;;;s8;s10;s11;s12;s13;s14;s7;s9;s10;s11;s12;s14;s13;s16;s15;s17;s18;s19;s20;s21;s22;s4;s5;s6;s26;s23;s24;s25;s27;s1;s2;s3;s28;s29;s30;s32;s31;s33;s35;s34;s1s4;s2s5;s3s6;d1;d2;d3;s28s40;s29s37;s33s39;s30s41;s31s42;s32s43;s34s36;s35s38;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s36;s48;s49;s50;s53;s14s43;s21s38;s22s39;s27s37;s41s51;s42s52;s40s54;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;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;/rC:-2.4473,-1.3237,0;13.3494,2.5814,0;2.8763,-2.5729,0;-.8675,.4975,0;12.0183,1.4732,0;2.8345,-.1623,0;;13.0023,1.2948,0;3.7005,-.6623,0;2.4787,6.7278,0;6.8613,-10.7526,0;10.7007,-5.6956,0;9.2711,3.7584,0;8.2756,.1723,0;13.3452,.3554,0;1.4958,6.9121,0;5.9879,-10.2654,0;9.8391,-6.2033,0;8.2876,3.9397,0;8.2785,-.8277,0;.8675,.4975,0;4.5695,-.1674,0;2.8161,5.7864,0;7.7228,-10.2448,0;10.6977,-4.6956,0;7.411,.6748,0;9.6112,2.818,0;.8437,6.1471,0;12.6976,-.4133,0;5.976,-9.2602,0;8.9656,-5.7058,0;7.6377,3.1728,0;7.408,-1.3303,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;11.3707,.7045,0;2.8375,.8429,0;6.5404,.1722,0;2.1639,5.0215,0;7.7109,-9.2397,0;9.8242,-4.1982,0;8.9614,2.0511,0;-3.0916,-.5589,0;13.6951,3.5198,0;2.5334,-3.5122,0;-.6821,5.2901,0;12.3575,-1.3537,0;5.3517,-7.6254,0;6.522,4.521,0;8.3801,-7.355,0;8.5356,-2.6686,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;12.3639,2.4116,0;2.2343,-1.8062,0;-2.7875,-2.264,0;13.9892,1.8129,0;3.8613,-2.4002,0;1.1744,5.198,0;11.707,-.2427,0;6.5346,-.8329,0;6.8375,-8.7423,0;8.9537,-4.7008,0;7.9713,2.2246,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;14.726,1.597,0;4.8202,-2.0073,0;4.2042,7.0198,0;8.0007,-12.0808,0;12.4226,-5.3832,0;10.2565,3.9282,0;14.4688,-.9862,0;2.1105,8.5506,0;5.4121,-11.9179,0;10.9745,-7.5349,0;8.8973,5.58,0;10.0013,-.5204,0;3.9317,4.4381,0;9.4428,-9.9222,0;11.035,-3.7542,0;6.7689,1.4415,0;-2.5903,1.1954,0;12.0173,-2.2941,0;4.9949,-6.6912,0;5.8845,5.2914,0;5.5307,3.4154,0;8.6185,1.1117,0;1.8525,.6702,0;5.555,.0024,0;10.251,2.0494,0;8.0455,-8.2973,0;9.1799,-3.4334,0;1.8182,4.0831,0;-1.36,.5838,0;11.586,1.7245,0;2.3423,-.0745,0;-.321,-.3833,0;13.0037,1.7948,0;3.3784,-1.0447,0;2.4832,7.2278,0;6.5448,-11.1397,0;10.875,-6.1643,0;9.274,4.2583,0;8.7681,.086,0;13.7782,.6054,0;1.065,7.1659,0;5.4945,-10.1848,0;9.5204,-6.5885,0;7.8561,4.1922,0;8.45,-1.2974,0;1.0376,.0273,0;4.7382,-.6381,0;3.2506,6.0338,0;7.8985,-10.713,0;11.1904,-4.7804,0;7.7331,1.0573,0;10.045,3.0667,0;.526,6.5333,0;13.1306,-.6633,0;5.4849,-9.3538,0;8.4724,-5.6239,0;7.2025,2.9266,0;7.0881,-1.7146,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;10.9362,.457,0;2.666,1.3126,0;6.3703,.6424,0;2.5955,4.7689,0;8.2042,-9.3217,0;10.1441,-3.8139,0;9.3937,1.7998,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;14.1643,3.347,0;13.2259,3.6926,0;13.8679,3.989,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;11.8873,-1.1837,0;12.8277,-1.5238,0;4.8846,-7.8038,0;5.8187,-7.447,0;6.9073,4.8398,0;6.1368,4.2023,0;8.8513,-7.5223,0;7.9089,-7.1877,0;8.9179,-2.3465,0;8.1532,-2.9908,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;12.044,2.7959,0;1.7418,-1.8925,0;.4706,-1.2363,0;15.047,1.2137,0;5.3129,-1.9224,0;4.3785,7.4884,0;7.8348,-12.5525,0;12.7459,-5.7646,0;10.4294,4.3973,0;14.9613,-.8999,0;1.7928,8.9367,0;4.9209,-12.0115,0;10.8072,-8.0061,0;8.5785,5.9652,0;10.3235,-.9028,0;4.4247,4.5215,0;9.7684,-10.3017,0;11.527,-3.6649,0;6.9403,1.9112,0;-2.9125,1.5778,0;11.5251,-2.3819,0;4.5011,-6.6122,0;6.0587,5.7601,0;5.212,3.8007,0;
DuplicatesChEBI184382
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184382.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184382.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184382.sdf