CompChem-Database: details for selected entry

ChEBI184144_s0_p0 (98869)

FormulaC41H72NO8P
MW738
InChIKeyOLTAMBWFMLAKHP-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds122
Rotat_Bonds39
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.68
logP11.637
PSA144.19
MR214.104
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-464.49833
PM7_Total_Energy_ev-8735.60701
PM7_Electronic_Energy_ev-115890.32093
PM7_Dipole_Debye3.66473
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.445
PM7_LUMO_Energy_ev-0.435
PM7_COSMO_Area_square_ang649.05
PM7_COSMO_Volue_cubic_ang1005.95
PM7_Electron_Affinity_ev0.435
PM7_Ionization_Energy_ev9.445
PM7_Energy_Gap_ev9.01
PM7_Global_Hardness_ev4.505
PM7_Global_Softness_ev0.22197558268590456
PM7_Chemical_Potential_ev-4.94
PM7_Electronigativity_ev4.94
PM7_Back_Donation_Energy_ev-1.12625
PM7_Electrophilicity_ev2.70850166481687
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI1/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-/t39-/m1/s1
AuxInfo1/1/N:13,14,19,23,9,27,7,30,17,32,5,34,3,36,15,1,2,16,4,6,18,8,35,10,33,20,31,24,29,28,25,26,21,22,37,38,39,40,41,11,12,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:13,14,19,23,9,27,7,30,17,32,5,34,3,36,15,1,2,16,4,6,18,8,35,10,33,20,31,24,29,28,25,26,21,22,37,38,39,40,41,11,12,42,43,44,46,45,47,49,50,48,51/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d11;d12;;;s11s39;s12s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s42;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-13.866,-4.2321,0;-11.5,-2.5981,0;-2,6.9282,0;-13.866,-17.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13.866,-5.2321,0;-10.5,-2.5981,0;-13.866,-16.2321,0;-7.5,-2.5981,0;-13.866,-6.2321,0;-9.5,-2.5981,0;-13.866,-15.2321,0;-8.5,-2.5981,0;-13.866,-7.2321,0;-13.866,-14.2321,0;-13.866,-8.2321,0;-13.866,-13.2321,0;-13.866,-9.2321,0;-13.866,-12.2321,0;-13.866,-10.2321,0;-13.866,-11.2321,0;-10,1.2679,0;-11,1.2679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-9,1.2679,0;-14.7321,-3.7321,0;-12,-3.4641,0;-13,2.2679,0;-14,1.2679,0;-13,-3.7321,0;-12,-1.7321,0;-12,1.2679,0;-13,.2679,0;-13,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.366,-17.2321,0;-13.366,-17.2321,0;-13.866,-17.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.366,-5.2321,0;-13.366,-5.2321,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-13.366,-16.2321,0;-14.366,-16.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.366,-6.2321,0;-13.366,-6.2321,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-13.366,-15.2321,0;-14.366,-15.2321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-14.366,-7.2321,0;-13.366,-7.2321,0;-13.366,-14.2321,0;-14.366,-14.2321,0;-14.366,-8.2321,0;-13.366,-8.2321,0;-13.366,-13.2321,0;-14.366,-13.2321,0;-14.366,-9.2321,0;-13.366,-9.2321,0;-13.366,-12.2321,0;-14.366,-12.2321,0;-14.366,-10.2321,0;-13.366,-10.2321,0;-13.366,-11.2321,0;-14.366,-11.2321,0;-10,.7679,0;-10,1.7679,0;-11,1.7679,0;-11,.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-8.75,.8349,0;-8.75,1.701,0;-14.25,1.701,0;
DuplicatesChEBI184144_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184144_s0_p0.sdf