CompChem-Database: details for selected entry

ChEBI185694_s0 (100293)

FormulaC42H81O9P
MW761.07
InChIKeyLLOSTGDPDYEKHW-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds45
Unbranched_Chain22
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.77
logP11.8242
PSA141.56
MR219.749
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-581.81828
PM7_Total_Energy_ev-9090.89132
PM7_Electronic_Energy_ev-121044.74122
PM7_Dipole_Debye5.78817
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.179
PM7_LUMO_Energy_ev-0.559
PM7_COSMO_Area_square_ang718.24
PM7_COSMO_Volue_cubic_ang1117.86
PM7_Electron_Affinity_ev0.559
PM7_Ionization_Energy_ev9.179
PM7_Energy_Gap_ev8.62
PM7_Global_Hardness_ev4.31
PM7_Global_Softness_ev0.23201856148491878
PM7_Chemical_Potential_ev-4.869
PM7_Electronigativity_ev4.869
PM7_Back_Donation_Energy_ev-1.0775
PM7_Electrophilicity_ev2.7502506960556845
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (~{Z})-hexadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H81O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,33,35,40-41,43-44H,3-13,15,17-32,34,36-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,33,35,40-41,43-44H,3-13,15,17-32,34,36-39H2,1-2H3,(H,46,47)/b16-14-,35-33-/t40-,41+/m0/s1
AuxInfo1/1/N:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,35,36,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,44,47,48,50,51,49,52/E:(46,47)/F:7,6,13,12,19,18,24,20,27,14,29,8,31,1,33,2,35,36,34,32,30,9,28,15,26,21,22,25,16,23,10,17,3,11,4,37,39,38,40,41,42,5,45,46,43,47,44,48,50,51,49,52/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;;;;;s37s39;s38s40;d5;;s37;s41;;s4s38;s5s42;s39;s40;d44s47s50s51;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s42;s45;s46;s47;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-3,5.1962,0;-13.1865,-2.1603,0;-.5,.866,0;0,-1.7321,0;1.5359,-10.6603,0;3,-6.9282,0;-2.5,4.3301,0;-12.3205,-2.6603,0;-1,1.7321,0;.5,-2.5981,0;.6699,-10.1603,0;2.5,-6.0622,0;-2,3.4641,0;-11.4545,-3.1603,0;-1.5,2.5981,0;1,-3.4641,0;-.1962,-9.6603,0;2,-5.1962,0;-10.5885,-3.6603,0;1.5,-4.3301,0;-1.0622,-9.1603,0;-9.7224,-4.1603,0;-1.9282,-8.6603,0;-8.8564,-4.6603,0;-2.7942,-8.1603,0;-7.9904,-5.1603,0;-3.6603,-7.6603,0;-7.1244,-5.6603,0;-4.5263,-7.1603,0;-6.2583,-6.1603,0;-5.3923,-6.6603,0;5.5981,-3.6962,0;4.134,-9.1603,0;6.5981,-5.4282,0;5.866,-8.1603,0;6.0981,-4.5622,0;5,-8.6603,0;3,-8.6603,0;8.4641,-6.6603,0;5.0981,-2.8301,0;6.9641,-4.0622,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;2.4019,-11.6603,0;3.701,-10.9103,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-12.9365,-1.7272,0;-13.4365,-2.5933,0;-13.6196,-1.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.7859,-10.2272,0;1.2859,-11.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.5705,-3.0933,0;-12.0705,-2.2272,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.9199,-9.7272,0;.4199,-10.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.7045,-3.5933,0;-11.2045,-2.7272,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;.0538,-9.2272,0;-.4462,-10.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-10.8385,-4.0933,0;-10.3385,-3.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;-.8122,-8.7272,0;-1.3122,-9.5933,0;-9.9724,-4.5933,0;-9.4724,-3.7272,0;-1.6782,-8.2272,0;-2.1782,-9.0933,0;-9.1064,-5.0933,0;-8.6064,-4.2272,0;-2.5442,-7.7272,0;-3.0442,-8.5933,0;-8.2404,-5.5933,0;-7.7404,-4.7272,0;-3.4103,-7.2272,0;-3.9103,-8.0933,0;-7.3744,-6.0933,0;-6.8744,-5.2272,0;-4.2763,-6.7272,0;-4.7763,-7.5933,0;-6.5083,-6.5933,0;-6.0083,-5.7272,0;-5.1423,-6.2272,0;-5.6423,-7.0933,0;5.1651,-3.9462,0;6.0311,-3.4462,0;4.384,-9.5933,0;3.884,-8.7272,0;7.0311,-5.1782,0;6.1651,-5.6782,0;5.616,-7.7272,0;6.116,-8.5933,0;5.6651,-4.8122,0;5.25,-9.0933,0;4.5981,-2.8301,0;6.9641,-3.5622,0;8.5981,-8.0263,0;
DuplicatesChEBI185694_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185694_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185694_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185694_s0.sdf