CompChem-Database: details for selected entry

ChEBI189692_s0 (103859)

FormulaC43H81NO9
MW756.11
InChIKeyRIZIAUKTHDLMQX-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms53
Number_Rings1
Number_Bonds134
Rotat_Bonds41
Unbranched_Chain16
Chiral_Centers8
ONatoms10
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors10
Lipinski_Violations3
XLogP30
XLogP9.04
logP7.6952
PSA168.94
MR217.896
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-519.99201
PM7_Total_Energy_ev-9221.98665
PM7_Electronic_Energy_ev-121513.86099
PM7_Dipole_Debye2.8311
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.242
PM7_LUMO_Energy_ev0.65
PM7_COSMO_Area_square_ang752.58
PM7_COSMO_Volue_cubic_ang1083.19
PM7_Electron_Affinity_ev-0.65
PM7_Ionization_Energy_ev9.242
PM7_Energy_Gap_ev9.892
PM7_Global_Hardness_ev4.946
PM7_Global_Softness_ev0.2021835826930853
PM7_Chemical_Potential_ev-4.296
PM7_Electronigativity_ev4.296
PM7_Back_Donation_Energy_ev-1.2365
PM7_Electrophilicity_ev1.8657112818439143
OPENEYE_Name(2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{E})-2-hydroxy-8-methyl-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]octadecanamide
SMILESC(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCCCC)O)O)CCC=C(C)CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/f/h44H
InChI_3D1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
AuxInfo1/1/N:13,12,11,19,18,22,21,25,24,28,27,29,30,31,32,33,34,35,26,36,23,37,14,20,15,38,1,16,3,2,39,17,40,4,43,41,42,9,7,6,8,5,10,44,50,51,52,48,47,49,45,53,46/F:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;s4;;;s1;s3s14;s4;s9;s12;s13;s16;s18;s19;s20;s21;s22;s23;s24s26;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;s2;s5s39;s40s41;s5s43;d5;s9s10;s6;s7;s8;s17;s41;s42;s10s40;s1;s2;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;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;s42;s43;s44;s47;s48;s49;s50;s51;s52;/rC:3.5816,6.3642,0;2.5961,6.1944,0;4.6187,9.1792,0;5.6042,9.349,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9499,10.2873,0;11.3621,2.4319,0;-15.7541,9.9008,0;3.9273,7.3025,0;4.273,8.2409,0;6.2439,8.5804,0;-2.5903,1.1954,0;10.7223,3.2004,0;-14.8157,9.5551,0;6.8837,7.8118,0;10.0826,3.969,0;-13.8774,9.2094,0;7.5235,7.0433,0;9.4428,4.7376,0;-12.939,8.8637,0;8.1633,6.2747,0;8.803,5.5061,0;-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;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;1.9046,4.3177,0;.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;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;3.9014,5.9799,0;2.2762,6.5787,0;4.2988,9.5635,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.4807,10.4602,0;6.4191,10.1144,0;6.1228,10.7565,0;11.7464,2.7517,0;10.9778,2.112,0;11.682,2.0476,0;-15.5812,10.37,0;-15.9269,9.4316,0;-16.2232,10.0736,0;3.4581,7.4754,0;4.3964,7.1297,0;4.7422,8.068,0;3.8038,8.4137,0;6.6282,8.9003,0;5.8597,8.2605,0;-2.5025,.7032,0;-2.6781,1.6877,0;10.338,2.8805,0;11.1066,3.5203,0;-14.9886,9.0859,0;-14.6429,10.0242,0;7.268,8.1317,0;6.4994,7.4919,0;9.6983,3.6491,0;10.4668,4.2889,0;-14.0502,8.7402,0;-13.7045,9.6785,0;7.9078,7.3631,0;7.1392,6.7234,0;9.0585,4.4177,0;9.8271,5.0574,0;-12.7662,9.3328,0;-13.1119,8.3945,0;8.5475,6.5946,0;7.779,5.9548,0;8.4187,5.1862,0;9.1873,5.826,0;-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;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.2736,4.4176,0;-.7664,3.0468,0;
DuplicatesChEBI189692_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189692_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189692_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189692_s0.sdf