CompChem-Database: details for selected entry

ChEBI189689 (103857)

FormulaC42H81NO9
MW744.1
InChIKeyRAYFBAALDWZZOU-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings1
Number_Bonds133
Rotat_Bonds42
Unbranched_Chain16
Chiral_Centers8
ONatoms10
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors10
Lipinski_Violations3
XLogP30
XLogP9.63
logP7.5291
PSA168.94
MR213.563
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-535.05739
PM7_Total_Energy_ev-9099.6436
PM7_Electronic_Energy_ev-122569.03444
PM7_Dipole_Debye2.64162
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.695
PM7_LUMO_Energy_ev0.973
PM7_COSMO_Area_square_ang725.29
PM7_COSMO_Volue_cubic_ang1068.2
PM7_Electron_Affinity_ev-0.973
PM7_Ionization_Energy_ev9.695
PM7_Energy_Gap_ev10.668
PM7_Global_Hardness_ev5.334
PM7_Global_Softness_ev0.18747656542932134
PM7_Chemical_Potential_ev-4.361
PM7_Electronigativity_ev4.361
PM7_Back_Donation_Energy_ev-1.3335
PM7_Electrophilicity_ev1.782744750656168
OPENEYE_Name(2~{R})-2-hydroxy-~{N}-[(~{E},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]heptadec-7-enyl]octadecanamide
SMILESC(=CCCCCC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCCCC)O)O)CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](CCCC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C42H81NO9/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/h20,22,34-40,42,44-49H,3-19,21,23-33H2,1-2H3,(H,43,50)/f/h43H
InChI_3D1S/C42H81NO9/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/h20,22,34-40,42,44-49H,3-19,21,23-33H2,1-2H3,(H,43,50)/b22-20+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
AuxInfo1/1/N:10,9,15,14,19,18,23,22,26,25,27,24,28,20,29,16,30,11,31,1,32,2,33,12,34,17,35,21,36,38,37,13,39,41,42,40,7,5,4,6,3,8,43,49,51,50,47,46,48,44,52,45/F:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s2;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22s24;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s21;;s3s37;s39;s38s41;s3s41;d3;s7s8;s4;s5;s6;s13;s40;s42;s8s39;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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:4.9644,10.1175,0;3.9789,9.9478,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0758,18.5626,0;-15.7541,9.9008,0;5.3101,11.0559,0;3.6332,9.0094,0;-2.5903,1.1954,0;7.7301,17.6243,0;-14.8157,9.5551,0;5.6558,11.9942,0;3.2875,8.0711,0;7.3844,16.6859,0;-13.8774,9.2094,0;6.0015,12.9326,0;2.9418,7.1327,0;7.0387,15.7476,0;-12.939,8.8637,0;6.3473,13.8709,0;6.693,14.8092,0;-12.0007,8.5179,0;-11.0623,8.1722,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-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;5.2843,9.7333,0;3.659,10.332,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;7.6067,18.7355,0;8.545,18.3897,0;8.2487,19.0318,0;-15.5812,10.37,0;-15.9269,9.4316,0;-16.2232,10.0736,0;4.841,11.2287,0;5.7793,10.883,0;4.1024,8.8366,0;3.164,9.1823,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.1993,17.4514,0;7.2609,17.7971,0;-14.9886,9.0859,0;-14.6429,10.0242,0;5.1867,12.1671,0;6.125,11.8214,0;3.7567,7.8982,0;2.8183,8.2439,0;7.8536,16.5131,0;6.9152,16.8588,0;-14.0502,8.7402,0;-13.7045,9.6785,0;5.5324,13.1054,0;6.4707,12.7597,0;3.411,6.9599,0;2.4726,7.3056,0;7.5079,15.5747,0;6.5695,15.9204,0;-12.7662,9.3328,0;-13.1119,8.3945,0;5.8781,14.0438,0;6.8164,13.698,0;7.1621,14.6364,0;6.2238,14.9821,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-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;
DuplicatesChEBI189689
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189689.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189689.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189689.sdf