CompChem-Database: details for selected entry

ChEBI552760 (108778)

FormulaC51H101NO8
MW856.36
InChIKeyBNYLLEHBKIGJHB-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds161
Rotat_Bonds51
Unbranched_Chain25
Chiral_Centers8
ONatoms9
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors9
Lipinski_Violations3
XLogP30
XLogP15.51
logP11.68
PSA159.71
MR256.215
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-579.57787
PM7_Total_Energy_ev-10182.10591
PM7_Electronic_Energy_ev-146118.73336
PM7_Dipole_Debye4.09852
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.606
PM7_LUMO_Energy_ev1.161
PM7_COSMO_Area_square_ang864.33
PM7_COSMO_Volue_cubic_ang1253.68
PM7_Electron_Affinity_ev-1.161
PM7_Ionization_Energy_ev9.606
PM7_Energy_Gap_ev10.767
PM7_Global_Hardness_ev5.3835
PM7_Global_Softness_ev0.1857527630723507
PM7_Chemical_Potential_ev-4.2225
PM7_Electronigativity_ev4.2225
PM7_Back_Donation_Energy_ev-1.345875
PM7_Electrophilicity_ev1.655940025076623
OPENEYE_Name~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethyl]heptadecyl]hexacosanamide
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)NC(CCC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CC[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/f/h52H
InChI_3D1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1
AuxInfo1/1/N:7,8,12,13,16,17,19,20,22,23,25,26,28,29,31,32,34,36,38,40,42,41,39,37,35,33,30,43,27,44,24,45,21,46,18,47,14,48,9,15,10,11,49,50,5,6,1,51,3,4,2,52,58,59,53,60,56,57,55,54/F:m/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40s41;s32;s43;s44;s45;s46;s47;s15;s48;s49s50;s1s49;d1;s5s6;s2;s3;s4;s11;s50;s51;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s47;s48;s48;s49;s50;s51;s52;s55;s56;s57;s58;s59;s60;/rC:-3.97,2.473,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.2011,14.1426,0;-14.5104,-6.0095,0;-4.1456,3.4575,0;-2.5903,1.1954,0;1.4725,3.1448,0;9.2166,13.967,0;-14.686,-5.025,0;-4.3212,4.4419,0;-3.5748,1.0198,0;8.2322,13.7914,0;-14.8616,-4.0406,0;-4.4968,5.4264,0;7.2477,13.6158,0;-15.0372,-3.0561,0;-4.6724,6.4109,0;6.2633,13.4402,0;-15.2128,-2.0716,0;-4.848,7.3953,0;5.2788,13.2646,0;-15.3884,-1.0872,0;-5.0236,8.3798,0;4.2943,13.0891,0;-14.4039,-.9116,0;-5.1991,9.3643,0;3.3099,12.9135,0;-13.4194,-.736,0;-5.3747,10.3487,0;2.3254,12.7379,0;-5.5503,11.3332,0;1.3409,12.5623,0;-4.5659,11.5088,0;.3565,12.3867,0;-3.5814,11.6844,0;-.628,12.2111,0;-2.5969,11.86,0;-1.6125,12.0355,0;-12.435,-.5604,0;-11.4505,-.3848,0;-10.466,-.2093,0;-9.4816,-.0337,0;-8.4971,.1419,0;-7.5126,.3175,0;-4.5592,.8443,0;-6.5282,.4931,0;-5.5437,.6687,0;-4.7348,1.8287,0;-3.0297,2.1328,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8182,4.0831,0;-6.7038,1.4776,0;-5.3681,-.3158,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.2889,13.6503,0;10.1133,14.6348,0;10.6933,14.2304,0;-14.0182,-5.9217,0;-15.0027,-6.0973,0;-14.4226,-6.5017,0;-3.6534,3.5453,0;-4.6379,3.3697,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.0033,3.3177,0;1.9417,2.9719,0;9.1289,14.4592,0;9.3044,13.4747,0;-15.1782,-5.1128,0;-14.1938,-4.9372,0;-3.829,4.5297,0;-4.8135,4.3541,0;-3.6626,1.5121,0;-3.487,.5276,0;8.1444,14.2836,0;8.32,13.2992,0;-15.3538,-4.1284,0;-14.3694,-3.9528,0;-4.0046,5.5142,0;-4.989,5.3386,0;7.1599,14.108,0;7.3355,13.1236,0;-15.5294,-3.1439,0;-14.5449,-2.9683,0;-4.1802,6.4987,0;-5.1646,6.3231,0;6.1755,13.9325,0;6.351,12.948,0;-15.705,-2.1594,0;-14.7205,-1.9839,0;-4.3557,7.4831,0;-5.3402,7.3075,0;5.191,13.7569,0;5.3666,12.7724,0;-15.4761,-.5949,0;-15.8806,-1.175,0;-4.5313,8.4676,0;-5.5158,8.292,0;4.2065,13.5813,0;4.3821,12.5968,0;-14.3161,-1.4038,0;-14.4917,-.4194,0;-4.7069,9.4521,0;-5.6914,9.2765,0;3.2221,13.4057,0;3.3977,12.4212,0;-13.3316,-1.2282,0;-13.5072,-.2438,0;-4.8825,10.4365,0;-5.867,10.2609,0;2.2376,13.2301,0;2.4132,12.2456,0;-5.6381,11.8254,0;-6.0425,11.2454,0;1.2531,13.0545,0;1.4287,12.0701,0;-4.4781,11.0165,0;-4.6536,12.001,0;.2687,12.8789,0;.4443,11.8945,0;-3.4936,11.1921,0;-3.6692,12.1766,0;-.7158,12.7034,0;-.5402,11.7189,0;-2.5091,11.3677,0;-2.6847,12.3522,0;-1.7003,12.5278,0;-1.5247,11.5433,0;-12.3472,-1.0527,0;-12.5227,-.0682,0;-11.3627,-.8771,0;-11.5383,.1074,0;-10.3782,-.7015,0;-10.5538,.283,0;-9.3938,-.5259,0;-9.5694,.4586,0;-8.5849,.6341,0;-8.4093,-.3503,0;-7.6004,.8097,0;-7.4248,-.1747,0;-4.4714,.352,0;-6.4404,.0009,0;-5.6315,1.1609,0;-5.205,1.9988,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.4983,4.4674,0;-7.1739,1.6476,0;-4.8979,-.4859,0;
DuplicatesChEBI552760
mol2_Path/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000552750-0000552999/ChEBI552760.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000552750-0000552999/ChEBI552760.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000552750-0000552999/ChEBI552760.sdf