CompChem-Database: details for selected entry

CHEMBL5198133 (2541038)

FormulaC55H95NO25
MW1170.35
InChIKeyXKFJMEZBFVVAEF-MPMZVGHZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms81
Number_Rings7
Number_Bonds182
Rotat_Bonds37
Unbranched_Chain3
Chiral_Centers30
ONatoms26
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors17
OpenEye_HB_Acceptors25
Lipinski_HB_Donors17
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-2.08
logP-3.5822
PSA426.62
MR280.794
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1137.48093
PM7_Total_Energy_ev-15607.65608
PM7_Electronic_Energy_ev-239254.63691
PM7_Dipole_Debye8.86623
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.254
PM7_LUMO_Energy_ev0.754
PM7_COSMO_Area_square_ang991.01
PM7_COSMO_Volue_cubic_ang1434.07
PM7_Electron_Affinity_ev-0.754
PM7_Ionization_Energy_ev9.254
PM7_Energy_Gap_ev10.008
PM7_Global_Hardness_ev5.004
PM7_Global_Softness_ev0.19984012789768185
PM7_Chemical_Potential_ev-4.25
PM7_Electronigativity_ev4.25
PM7_Back_Donation_Energy_ev-1.251
PM7_Electrophilicity_ev1.8048061550759393
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-3-[(~{E},1~{R},7~{S},8~{R},9~{S})-1,7,8,9,10-pentahydroxy-1,5,9-trimethyl-dec-4-enyl]-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-4,5-dihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=C(C)CC(C(C(C)(CO)O)O)O)CCC(C1C(CC2C1(CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)NC(=O)C)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C[C@H]([C@H]3[C@@](CC/C=C(/C[C@@H]([C@H]([C@](CO)(O)C)O)O)C)(O)C)O)C)C)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI1/C55H95NO25/c1-23(17-27(61)46(71)55(9,73)22-58)11-10-14-54(8,72)45-26(60)18-32-52(6)16-13-33(51(4,5)31(52)12-15-53(32,45)7)79-50-44(41(69)38(66)30(78-50)21-75-48-42(70)36(64)28(62)20-74-48)81-49-43(40(68)35(63)24(2)76-49)80-47-34(56-25(3)59)39(67)37(65)29(19-57)77-47/h11,24,26-50,57-58,60-73H,10,12-22H2,1-9H3,(H,56,59)/f/h56H
InChI_3D1S/C55H95NO25/c1-23(17-27(61)46(71)55(9,73)22-58)11-10-14-54(8,72)45-26(60)18-32-52(6)16-13-33(51(4,5)31(52)12-15-53(32,45)7)79-50-44(41(69)38(66)30(78-50)21-75-48-42(70)36(64)28(62)20-74-48)81-49-43(40(68)35(63)24(2)76-49)80-47-34(56-25(3)59)39(67)37(65)29(19-57)77-47/h11,24,26-50,57-58,60-73H,10,12-22H2,1-9H3,(H,56,59)/b23-11+/t24-,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-,52-,53+,54+,55-/m0/s1
AuxInfo1/1/N:37,39,38,42,43,40,41,44,45,46,1,4,5,50,6,7,47,8,48,9,49,51,2,27,3,15,52,16,28,29,10,11,14,13,22,18,21,23,17,19,20,24,25,26,12,53,30,31,32,33,36,34,35,54,55,56,72,73,57,62,74,63,69,65,68,70,64,66,67,71,75,76,77,58,81,59,60,61,78,79,80/E:(4,5)/F:m/E:m/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4;s5;;;s4;s8;;;s5;s8s12;s9;s13;s16;;;s17;s19;s20;s18;s19;s20;s22;s21;s23;s13;s24;s25;s26;s7s10s11;s6s11s12;s10s14;s2;s3;s27;s34;s35;s36;s36;;;s1;s2;s28;s29;s46;;s47;s52;s12s44s50;s45s51s53;s3s13;d3;s9s31;s27s32;s28s30;s29s33;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s48;s51;s52;s53;s54;s55;s14s33;s25s30;s26s32;s31s49;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s56;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;/rC:12.8467,2.005,0;13.7143,2.5021,0;-1.0754,13.2955,0;6.0459,4.708,0;6.0467,7.7152,0;6.9154,4.2043,0;6.9204,7.2176,0;8.7459,6.0244,0;-.8675,1.5027,0;6.0445,5.7081,0;7.7863,5.7161,0;8.7408,4.3933,0;-1.0265,10.8851,0;5.1758,7.2124,0;9.3361,5.207,0;-.8675,.4975,0;-1.894,11.3826,0;;3.2852,10.9945,0;.8369,6.1393,0;-2.7615,10.8851,0;4.1542,10.4995,0;1.1743,5.198,0;.8675,.4975,0;2.4192,10.4944,0;1.479,6.906,0;4.1571,9.4943,0;-2.7615,9.8799,0;2.1639,5.0215,0;-1.0265,9.8799,0;.8675,1.5027,0;2.4221,9.4892,0;2.4686,6.7295,0;6.9147,6.2121,0;7.783,4.7079,0;5.1788,6.2119,0;14.5787,1.9993,0;-.7352,14.2358,0;5.879,9.8067,0;8.43,7.0875,0;7.9651,2.9674,0;4.5781,4.5682,0;4.1938,6.3847,0;10.7563,4.3778,0;12.7273,6.5054,0;11.9823,2.5078,0;13.7176,3.5021,0;-3.3665,8.2378,0;1.5589,3.3794,0;11.1179,3.0106,0;13.7306,7.5021,0;13.7208,4.5021,0;13.7241,5.5021,0;10.2535,3.5134,0;13.7273,6.5021,0;-.4311,12.5307,0;-2.0598,13.1199,0;0,2.0104,0;3.2911,8.9841,0;-1.894,9.3722,0;2.8161,5.7864,0;10.6402,6.374,0;-1.4629,-1.1481,0;-3.0175,12.7242,0;1.1236,-1.3417,0;2.6409,11.7592,0;-.2866,7.481,0;-4.4852,10.5829,0;4.7447,12.1469,0;-.5502,4.9008,0;2.5912,.7997,0;-3.7122,7.2994,0;13.7338,8.5021,0;12.7208,4.5054,0;14.7241,5.4989,0;9.7507,2.649,0;14.7273,6.4989,0;3.453,6.9051,0;.6964,10.1872,0;2.0792,8.5499,0;1.2132,2.441,0;12.8451,1.505,0;5.8746,4.2383,0;5.5534,4.7947,0;5.7245,8.0976,0;6.3666,8.0995,0;7.2372,3.8216,0;6.5939,3.8214,0;7.0905,7.6878,0;7.4127,7.1298,0;8.544,6.4819,0;9.1797,6.2731,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.045,6.2081,0;7.3537,5.4654,0;8.536,3.9372,0;-.534,10.7987,0;5.0044,7.6821,0;9.7066,4.8713,0;-1.36,.5838,0;-1.5729,11.7659,0;-.321,-.3833,0;3.6051,11.3787,0;.4031,5.8906,0;-2.9316,11.3553,0;4.6469,10.4146,0;1.1729,4.698,0;1.0376,.0273,0;2.2477,10.9641,0;1.046,7.156,0;4.3313,9.0257,0;-3.2537,9.9677,0;2.5955,4.7689,0;-.8536,9.4107,0;1.3597,1.4149,0;1.9296,9.5756,0;2.4686,7.2295,0;14.8301,2.4315,0;14.3273,1.5671,0;15.0109,1.7479,0;-1.2053,14.4059,0;-.265,14.0657,0;-.5651,14.706,0;5.7898,10.2986,0;5.9683,9.3147,0;6.371,9.8959,0;8.1799,7.5204,0;8.6801,6.6545,0;8.8629,7.3376,0;8.4624,3.0194,0;7.4678,2.9154,0;8.0172,2.4701,0;5.0477,4.3966,0;4.1085,4.7398,0;4.4065,4.0986,0;4.1074,5.8922,0;4.2802,6.8772,0;3.7013,6.4711,0;10.3241,4.6292,0;11.1885,4.1264,0;11.0077,4.81,0;12.7257,6.0054,0;12.729,7.0054,0;12.2273,6.507,0;11.7309,2.0756,0;12.2337,2.94,0;14.2176,3.5005,0;13.2176,3.5038,0;-2.8973,8.0649,0;-3.8356,8.4106,0;2.0281,3.2065,0;1.0898,3.5522,0;10.8665,2.5784,0;11.3693,3.4428,0;13.2306,7.5037,0;14.2306,7.5005,0;14.2208,4.5005,0;13.2241,5.5037,0;.0611,12.6185,0;10.5377,6.8634,0;-1.9551,-1.2359,0;-3.51,12.6379,0;.9521,-1.8113,0;2.811,12.2294,0;-.7791,7.3947,0;-4.8062,10.9662,0;5.2367,12.2361,0;-.7231,4.4316,0;2.9122,.4164,0;-3.3923,6.9152,0;13.3016,8.7535,0;12.4694,4.0732,0;14.9727,5.0651,0;9.9993,2.2152,0;14.9787,6.9311,0;
DuplicatesCHEMBL5198133
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198133.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198133.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198133.sdf