CompChem-Database: details for selected entry

ChEBI185377 (100009)

FormulaC48H89NO18
MW968.23
InChIKeyHJVQASFQICDJJP-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms67
Number_Rings3
Number_Bonds158
Rotat_Bonds47
Unbranched_Chain15
Chiral_Centers17
ONatoms19
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP4.55
logP1.8661
PSA307.01
MR248.326
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-879.2948
PM7_Total_Energy_ev-12600.61734
PM7_Electronic_Energy_ev-187538.22664
PM7_Dipole_Debye12.61358
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.144
PM7_LUMO_Energy_ev0.433
PM7_COSMO_Area_square_ang831.07
PM7_COSMO_Volue_cubic_ang1272.41
PM7_Electron_Affinity_ev-0.433
PM7_Ionization_Energy_ev9.144
PM7_Energy_Gap_ev9.577
PM7_Global_Hardness_ev4.7885
PM7_Global_Softness_ev0.20883366398663464
PM7_Chemical_Potential_ev-4.3555
PM7_Electronigativity_ev4.3555
PM7_Back_Donation_Energy_ev-1.197125
PM7_Electrophilicity_ev1.980827007413595
OPENEYE_Name~{N}-[(~{E},1~{S},2~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-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]dodecanamide
SMILESC(=CC(C(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)NC(=O)CCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)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
InChI1/C48H89NO18/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(53)31(49-36(54)26-24-22-20-17-12-10-8-6-4-2)30-62-46-42(60)39(57)44(34(28-51)64-46)67-48-43(61)40(58)45(35(29-52)65-48)66-47-41(59)38(56)37(55)33(27-50)63-47/h23,25,31-35,37-48,50-53,55-61H,3-22,24,26-30H2,1-2H3,(H,49,54)/f/h49H
InChI_3D1S/C48H89NO18/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(53)31(49-36(54)26-24-22-20-17-12-10-8-6-4-2)30-62-46-42(60)39(57)44(34(28-51)64-46)67-48-43(61)40(58)45(35(29-52)65-48)66-47-41(59)38(56)37(55)33(27-50)63-47/h23,25,31-35,37-48,50-53,55-61H,3-22,24,26-30H2,1-2H3,(H,49,54)/b25-23+/t31-,32+,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48-/m0/s1
AuxInfo1/1/N:20,19,27,26,31,30,35,34,39,38,43,42,45,44,40,36,41,32,28,37,21,33,1,29,2,22,23,25,24,46,48,47,13,15,14,3,7,4,6,5,10,12,11,9,8,18,16,17,49,61,63,62,64,50,57,54,56,55,58,60,59,67,51,53,52,65,66/F:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;;;s1;s3;s13;s14;s15;s19;s20;s21;s22;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s41;s39;s40;s43s44;;s2;s46s47;s3s48;d3;s13s16;s14s17;s15s18;s4;s5;s6;s7;s10;s11;s12;s23;s24;s25;s47;s8s16;s9s17;s18s46;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;s48;s49;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:8.7832,12.7632,0;7.7958,12.605,0;5.99,12.0807,0;;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;-4.2864,16.0045,0;13.4204,24.9081,0;9.14,13.6975,0;5.0558,12.4374,0;-1.4725,3.1448,0;.9695,6.0302,0;3.6918,9.6034,0;-3.3522,15.6478,0;13.0637,23.9738,0;9.4967,14.6317,0;4.1216,12.7941,0;-2.4179,15.2911,0;12.707,23.0396,0;9.8534,15.5659,0;3.1874,13.1508,0;-1.4837,14.9344,0;12.3503,22.1054,0;10.2101,16.5001,0;2.2531,13.5075,0;-.5495,14.5777,0;11.9936,21.1712,0;10.5668,17.4343,0;1.3189,13.8642,0;.3847,14.221,0;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;6.766,12.7114,0;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;3.3571,10.5457,0;8.3734,11.3141,0;1.2132,2.441,0;3.651,5.3107,0;6.369,8.8682,0;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;-4.4647,15.5374,0;-4.108,16.4716,0;-4.7535,16.1828,0;13.8875,24.7297,0;12.9533,25.0864,0;13.5988,25.3752,0;9.6071,13.5191,0;8.6728,13.8758,0;5.2342,12.9045,0;4.8774,11.9703,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4993,5.8601,0;1.4397,6.2003,0;3.2206,9.4361,0;4.1629,9.7707,0;-3.1738,16.1149,0;-3.5305,15.1807,0;12.5966,24.1522,0;13.5308,23.7955,0;9.9638,14.4533,0;9.0295,14.81,0;3.9432,12.327,0;4.2999,13.2612,0;-2.2396,15.7582,0;-2.5963,14.824,0;12.2399,23.218,0;13.1741,22.8613,0;10.3205,15.3875,0;9.3863,15.7442,0;3.009,12.6837,0;3.3657,13.6179,0;-1.3054,15.4015,0;-1.6621,14.4673,0;11.8832,22.2838,0;12.8174,21.9271,0;10.6772,16.3218,0;9.743,16.6785,0;2.0748,13.0404,0;2.4315,13.9747,0;-.3711,15.0448,0;-.7279,14.1105,0;11.5265,21.3495,0;12.4607,20.9928,0;11.0339,17.256,0;10.0997,17.6127,0;1.1406,13.3971,0;1.4973,14.3314,0;.5631,14.6881,0;.2064,13.7538,0;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;5.7602,10.778,0;.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;2.8654,10.6364,0;8.4524,10.8204,0;
DuplicatesChEBI185377
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185377.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185377.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185377.sdf