CompChem-Database: details for selected entry

ChEBI180844_s0 (96625)

FormulaC54H99NO18
MW1050.37
InChIKeyXRPQSEBNLXORQZ-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms73
Number_Rings3
Number_Bonds174
Rotat_Bonds52
Unbranched_Chain17
Chiral_Centers17
ONatoms19
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations4
XLogP30
XLogP6.45
logP3.9827
PSA307.01
MR276.694
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-895.14652
PM7_Total_Energy_ev-13472.7281
PM7_Electronic_Energy_ev-221418.00669
PM7_Dipole_Debye8.24088
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.394
PM7_LUMO_Energy_ev0.761
PM7_COSMO_Area_square_ang830.39
PM7_COSMO_Volue_cubic_ang1438.83
PM7_Electron_Affinity_ev-0.761
PM7_Ionization_Energy_ev9.394
PM7_Energy_Gap_ev10.155
PM7_Global_Hardness_ev5.0775
PM7_Global_Softness_ev0.19694731659281142
PM7_Chemical_Potential_ev-4.3165
PM7_Electronigativity_ev4.3165
PM7_Back_Donation_Energy_ev-1.269375
PM7_Electrophilicity_ev1.8347781634662728
OPENEYE_Name(~{E})-~{N}-[(~{E},1~{R},2~{S})-1-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-heptadec-3-enyl]octadec-9-enamide
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)CCCCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI1/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/f/h55H
InChI_3D1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17+,31-29+/t37-,38+,39+,40+,41-,43+,44+,45-,46+,47+,48-,49+,50+,51-,52-,53-,54-/m1/s1
AuxInfo1/1/N:21,22,30,31,36,37,42,43,45,47,39,49,33,51,24,50,2,1,48,23,46,32,40,38,34,44,25,41,3,35,4,26,27,29,28,52,54,53,15,17,16,5,9,6,8,7,12,14,13,11,10,20,18,19,55,67,69,68,70,56,63,60,62,61,64,66,65,73,57,59,58,71,72/F:m/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;s1;s2;s3;s5;s15;s16;s17;s21;s22;s23;s24;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38s41;s39s42;s40;s43;s46;s47;s48;s49s50;;s4;s52s53;s5s54;d5;s15s18;s16s19;s17s20;s6;s7;s8;s9;s12;s13;s14;s27;s28;s29;s53;s10s18;s11s19;s20s52;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:-2.1016,13.3162,0;-2.2597,14.3037,0;8.7832,12.7632,0;7.7958,12.605,0;5.3722,10.4626,0;;2.4235,2.8768,0;5.1272,6.4415,0;-.8675,.4975,0;1.5589,3.3794,0;4.2656,6.9492,0;.8675,.4975,0;3.2939,3.3692,0;6.0005,6.9288,0;-.8675,1.5027,0;1.5648,4.3846,0;4.2774,7.9543,0;.8675,1.5027,0;3.2998,4.3744,0;6.0123,7.934,0;-9.7335,17.1573,0;13.4204,24.9081,0;-1.1673,12.9595,0;-3.194,14.6604,0;9.14,13.6975,0;4.438,10.8193,0;-1.4725,3.1448,0;.9695,6.0302,0;3.9428,8.8967,0;-8.7993,16.8006,0;13.0637,23.9738,0;-.2331,12.6028,0;-4.1282,15.0171,0;9.4967,14.6317,0;3.5038,11.176,0;-7.865,16.4439,0;12.707,23.0396,0;.7011,12.2461,0;-5.0624,15.3738,0;9.8534,15.5659,0;2.5695,11.5327,0;-6.9308,16.0872,0;12.3503,22.1054,0;1.6353,11.8894,0;-5.9966,15.7305,0;10.2101,16.5001,0;11.9936,21.1712,0;10.5668,17.4343,0;11.6369,20.237,0;10.9235,18.3685,0;11.2802,19.3028,0;6.7257,9.8024,0;7.4391,11.6708,0;7.0824,10.7366,0;6.1482,11.0933,0;5.5304,9.4752,0;0,2.0104,0;2.4353,4.8872,0;5.1508,8.4518,0;1.1236,-1.3417,0;3.5392,1.5286,0;6.235,5.0868,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;7.7277,7.2108,0;-1.8182,4.0831,0;.6293,6.9705,0;3.6081,9.839,0;8.3734,11.3141,0;1.2132,2.441,0;3.651,5.3107,0;6.369,8.8682,0;-2.4896,13.0009,0;-1.8717,14.619,0;9.0986,12.3752,0;7.4805,12.9931,0;-.321,-.3833,0;2.1002,2.4954,0;4.8017,6.062,0;-1.36,.5838,0;1.067,3.4686,0;3.7742,7.0413,0;1.0376,.0273,0;3.4612,2.898,0;6.1651,6.4567,0;-1.3597,1.4149,0;1.0721,4.2997,0;3.7842,7.8723,0;1.3597,1.4149,0;3.7915,4.2837,0;6.5035,7.8404,0;-9.9118,16.6902,0;-9.5551,17.6244,0;-10.2006,17.3356,0;13.8875,24.7297,0;12.9533,25.0864,0;13.5988,25.3752,0;-.989,13.4267,0;-1.3457,12.4924,0;-3.3723,14.1933,0;-3.0156,15.1275,0;9.6071,13.5191,0;8.6728,13.8758,0;4.2596,10.3522,0;4.6163,11.2864,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4993,5.8601,0;1.4397,6.2003,0;3.4716,8.7293,0;4.4139,9.064,0;-8.6209,17.2677,0;-8.9776,16.3335,0;12.5966,24.1522,0;13.5308,23.7955,0;-.0548,13.0699,0;-.4115,12.1357,0;-4.3065,14.55,0;-3.9498,15.4842,0;9.9638,14.4533,0;9.0295,14.81,0;3.3254,10.7089,0;3.6821,11.6431,0;-7.6867,16.911,0;-8.0434,15.9768,0;12.2399,23.218,0;13.1741,22.8613,0;.8795,12.7132,0;.5227,11.779,0;-5.2407,14.9067,0;-4.884,15.8409,0;10.3205,15.3875,0;9.3863,15.7442,0;2.3912,11.0656,0;2.7479,11.9998,0;-6.7525,16.5543,0;-7.1092,15.6201,0;11.8832,22.2838,0;12.8174,21.9271,0;1.8137,12.3565,0;1.457,11.4223,0;-6.175,15.2634,0;-5.8183,16.1976,0;10.6772,16.3218,0;9.743,16.6785,0;11.5265,21.3495,0;12.4607,20.9928,0;11.0339,17.256,0;10.0997,17.6127,0;11.1698,20.4153,0;12.104,20.0586,0;11.3906,18.1902,0;10.4564,18.5469,0;10.8131,19.4811,0;11.7473,19.1244,0;7.1928,9.624,0;6.2586,9.9807,0;6.972,11.8492,0;7.5495,10.5583,0;6.0691,11.587,0;.9521,-1.8113,0;3.365,1.0599,0;6.058,4.6191,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;8.0442,6.8237,0;-2.311,4.168,0;.137,7.0583,0;3.1164,9.9297,0;8.4524,10.8204,0;
DuplicatesChEBI180844_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180844_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180844_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180844_s0.sdf