CompChem-Database: details for selected entry

CHEMBL5196256 (2539024)

FormulaC55H95NO24
MW1154.35
InChIKeyPPPFQUCYTQLDCH-MPMZVGHZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms80
Number_Rings7
Number_Bonds181
Rotat_Bonds35
Unbranched_Chain3
Chiral_Centers29
ONatoms25
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors24
Lipinski_HB_Donors16
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-1.25
logP-2.5546
PSA406.39
MR279.632
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1106.60552
PM7_Total_Energy_ev-15312.6451
PM7_Electronic_Energy_ev-229307.52452
PM7_Dipole_Debye6.53471
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.118
PM7_LUMO_Energy_ev0.669
PM7_COSMO_Area_square_ang996.21
PM7_COSMO_Volue_cubic_ang1368.97
PM7_Electron_Affinity_ev-0.669
PM7_Ionization_Energy_ev9.118
PM7_Energy_Gap_ev9.787
PM7_Global_Hardness_ev4.8935
PM7_Global_Softness_ev0.2043527127822622
PM7_Chemical_Potential_ev-4.2245
PM7_Electronigativity_ev4.2245
PM7_Back_Donation_Energy_ev-1.223375
PM7_Electrophilicity_ev1.823480152242771
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~{S})-1,7,8,9-tetrahydroxy-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)(C)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(O)(C)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/C55H95NO24/c1-23(18-27(60)46(70)52(6,7)71)12-11-15-55(10,72)45-26(59)19-32-53(8)17-14-33(51(4,5)31(53)13-16-54(32,45)9)78-50-44(41(68)38(65)30(77-50)22-74-48-42(69)36(63)28(61)21-73-48)80-49-43(40(67)35(62)24(2)75-49)79-47-34(56-25(3)58)39(66)37(64)29(20-57)76-47/h12,24,26-50,57,59-72H,11,13-22H2,1-10H3,(H,56,58)/f/h56H
InChI_3D1S/C55H95NO24/c1-23(18-27(60)46(70)52(6,7)71)12-11-15-55(10,72)45-26(59)19-32-53(8)17-14-33(51(4,5)31(53)13-16-54(32,45)9)78-50-44(41(68)38(65)30(77-50)22-74-48-42(69)36(63)28(61)21-73-48)80-49-43(40(67)35(62)24(2)75-49)79-47-34(56-25(3)58)39(66)37(64)29(20-57)76-47/h12,24,26-50,57,59-72H,11,13-22H2,1-10H3,(H,56,58)/b23-12+/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-,53-,54+,55+/m0/s1
AuxInfo1/1/N:37,39,38,42,43,45,46,40,41,44,47,1,4,5,51,6,7,48,8,49,9,50,2,27,3,15,52,16,28,29,10,11,14,13,22,18,21,23,17,19,20,24,25,26,12,53,30,31,32,33,36,55,34,35,54,56,72,57,62,73,63,69,65,68,70,64,66,67,71,74,76,75,58,80,59,60,61,77,78,79/E:(4,5)(6,7)/F:m/E:m/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;s48;s52;s12s44s51;s45s46s53;s3s13;d3;s9s31;s27s32;s28s30;s29s33;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s49;s52;s53;s54;s55;s14s33;s25s30;s26s32;s31s50;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;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;/rC:12.8467,2.005,0;12.8435,1.005,0;-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;11.9758,.5078,0;-.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;16.8039,-.1419,0;17.1654,-1.5091,0;11.9823,2.5078,0;13.7078,.5022,0;-3.3665,8.2378,0;1.5589,3.3794,0;11.1179,3.0106,0;14.5722,-.0007,0;15.4366,-.5035,0;10.2535,3.5134,0;16.301,-1.0063,0;-.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;15.0751,.8637,0;14.9338,-1.3679,0;9.7507,2.649,0;15.7982,-1.8707,0;3.453,6.9051,0;.6964,10.1872,0;2.0792,8.5499,0;1.2132,2.441,0;13.2805,2.2535,0;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;12.2244,.074,0;11.7272,.9416,0;11.542,.2592,0;-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;17.2361,-.3933,0;16.3717,.1095,0;17.0553,.2903,0;17.4168,-1.0769,0;16.914,-1.9413,0;17.5976,-1.7605,0;12.2337,2.94,0;11.7309,2.0756,0;13.9593,.9344,0;13.4564,.07,0;-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;14.3208,-.4329,0;15.688,-.0713,0;.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;14.8265,1.2976,0;14.4338,-1.3662,0;9.9993,2.2152,0;16.0468,-2.3045,0;
DuplicatesCHEMBL5196256
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196256.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196256.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196256.sdf