CompChem-Database: details for selected entry

ChEBI189686 (103856)

FormulaC42H83NO9
MW746.12
InChIKeyLMRASRFPQLEHDY-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings1
Number_Bonds135
Rotat_Bonds43
Unbranched_Chain16
Chiral_Centers8
ONatoms10
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors10
Lipinski_Violations3
XLogP30
XLogP10.7
logP7.7531
PSA168.94
MR214.037
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-550.78331
PM7_Total_Energy_ev-9127.42673
PM7_Electronic_Energy_ev-105754.98168
PM7_Dipole_Debye4.29959
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.835
PM7_LUMO_Energy_ev1.09
PM7_COSMO_Area_square_ang862.49
PM7_COSMO_Volue_cubic_ang1040.23
PM7_Electron_Affinity_ev-1.09
PM7_Ionization_Energy_ev9.835
PM7_Energy_Gap_ev10.925
PM7_Global_Hardness_ev5.4625
PM7_Global_Softness_ev0.18306636155606407
PM7_Chemical_Potential_ev-4.3725
PM7_Electronigativity_ev4.3725
PM7_Back_Donation_Energy_ev-1.365625
PM7_Electrophilicity_ev1.75000057208238
OPENEYE_Name(2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadecyl]octadecanamide
SMILESC(=O)(C(CCCCCCCCCCCCCCCC)O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C42H83NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-40,42,44-49H,3-33H2,1-2H3,(H,43,50)/f/h43H
InChI_3D1S/C42H83NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-40,42,44-49H,3-33H2,1-2H3,(H,43,50)/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
AuxInfo1/1/N:7,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,26,25,28,27,30,29,32,31,34,33,36,35,38,37,9,39,41,42,40,5,3,2,4,1,6,43,49,51,50,47,46,48,44,52,45/F:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s1s37;s39;s38s41;s1s41;d1;s5s6;s2;s3;s4;s9;s40;s42;s6s39;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;s41;s42;s43;s46;s47;s48;s49;s50;s51;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-15.7541,9.9008,0;9.8066,14.195,0;-2.5903,1.1954,0;-14.8157,9.5551,0;8.8682,14.5407,0;-13.8774,9.2094,0;7.9299,14.8864,0;-12.939,8.8637,0;6.9915,15.2321,0;-12.0007,8.5179,0;6.0532,15.5778,0;-11.0623,8.1722,0;5.7075,14.6395,0;-10.124,7.8265,0;5.3618,13.7011,0;-9.1857,7.4808,0;5.0161,12.7628,0;-8.2473,7.1351,0;-7.309,6.7894,0;4.6704,11.8244,0;-6.3706,6.4437,0;4.3246,10.8861,0;-5.4323,6.0979,0;3.9789,9.9478,0;-4.494,5.7522,0;3.6332,9.0094,0;-3.5556,5.4065,0;3.2875,8.0711,0;-2.6173,5.0608,0;2.9418,7.1327,0;-1.6789,4.7151,0;2.5961,6.1944,0;1.5589,3.3794,0;-.7406,4.3694,0;1.9046,4.3177,0;2.2504,5.2561,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0863,3.431,0;3.1887,4.9103,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-15.5812,10.37,0;-15.9269,9.4316,0;-16.2232,10.0736,0;9.9794,14.6641,0;9.6337,13.7258,0;10.2757,14.0221,0;-2.5025,.7032,0;-2.6781,1.6877,0;-14.9886,9.0859,0;-14.6429,10.0242,0;8.6954,14.0715,0;9.0411,15.0098,0;-14.0502,8.7402,0;-13.7045,9.6785,0;7.757,14.4172,0;8.1027,15.3555,0;-12.7662,9.3328,0;-13.1119,8.3945,0;6.8187,14.7629,0;7.1644,15.7013,0;-11.8278,8.9871,0;-12.1735,8.0488,0;5.584,15.7507,0;6.2261,16.047,0;-10.8895,8.6414,0;-11.2352,7.7031,0;6.1767,14.4666,0;5.2383,14.8123,0;-9.9511,8.2957,0;-10.2969,7.3573,0;5.8309,13.5283,0;4.8926,13.874,0;-9.0128,7.95,0;-9.3585,7.0116,0;5.4852,12.5899,0;4.5469,12.9356,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;5.1395,11.6516,0;4.2012,11.9973,0;-6.1978,6.9128,0;-6.5435,5.9745,0;4.7938,10.7132,0;3.8555,11.059,0;-5.2594,6.5671,0;-5.6052,5.6288,0;4.4481,9.7749,0;3.5098,10.1206,0;-4.3211,6.2214,0;-4.6668,5.2831,0;4.1024,8.8366,0;3.164,9.1823,0;-3.3828,5.8757,0;-3.7285,4.9374,0;3.7567,7.8982,0;2.8183,8.2439,0;-2.4444,5.53,0;-2.7901,4.5916,0;3.411,6.9599,0;2.4726,7.3056,0;-1.5061,5.1843,0;-1.8518,4.2459,0;3.0652,6.0215,0;2.1269,6.3673,0;2.0281,3.2065,0;1.0898,3.5522,0;-.5677,4.8385,0;2.3738,4.1449,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-.7664,3.0468,0;3.573,5.2302,0;
DuplicatesChEBI189686
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189686.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189686.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189686.sdf