CompChem-Database: details for selected entry

ChEBI191314_s0 (105152)

FormulaC41H76NO8P
MW742.03
InChIKeyDCPDPBCUPLKQNQ-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.33
logP10.6679
PSA145.81
MR216.309
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-485.81633
PM7_Total_Energy_ev-8789.95406
PM7_Electronic_Energy_ev-112138.51396
PM7_Dipole_Debye10.56678
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.161
PM7_LUMO_Energy_ev0.31
PM7_COSMO_Area_square_ang720.23
PM7_COSMO_Volue_cubic_ang1093.01
PM7_Electron_Affinity_ev-0.31
PM7_Ionization_Energy_ev9.161
PM7_Energy_Gap_ev9.471
PM7_Global_Hardness_ev4.7355
PM7_Global_Softness_ev0.21117094287825997
PM7_Chemical_Potential_ev-4.4255
PM7_Electronigativity_ev4.4255
PM7_Back_Donation_Energy_ev-1.183875
PM7_Electrophilicity_ev2.0678967638053005
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-octadecanoyloxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39H,3-5,7,9-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39H,3-5,7,9-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/p+1/b8-6-,14-12-,20-18-/t39-/m1/s1
AuxInfo1/1/N:10,9,17,13,21,5,25,3,28,11,30,1,32,2,34,12,36,4,35,6,33,14,31,18,29,22,27,26,23,24,19,20,15,16,37,38,39,40,41,7,8,42,44,45,43,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;;d7;d8;;s7s39;s8s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s5;s6;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;s40;s41;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,16.9019,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,.9019,0;-10,-1.7321,0;-13.366,15.9019,0;-5,-1.7321,0;-13.366,1.9019,0;-9,-1.7321,0;-13.366,14.9019,0;-6,-1.7321,0;-13.366,2.9019,0;-8,-1.7321,0;-13.366,13.9019,0;-7,-1.7321,0;-13.366,3.9019,0;-13.366,12.9019,0;-13.366,4.9019,0;-13.366,11.9019,0;-13.366,5.9019,0;-13.366,10.9019,0;-13.366,6.9019,0;-13.366,9.9019,0;-13.366,7.9019,0;-13.366,8.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-11.5,-5.5981,0;-14.232,-.5981,0;-11.5,-.866,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,16.9019,0;-12.866,16.9019,0;-13.366,17.4019,0;-.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,-2.2321,0;-4,-1.2321,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-12.866,15.9019,0;-13.866,15.9019,0;-5,-2.2321,0;-5,-1.2321,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.2321,0;-9,-2.2321,0;-12.866,14.9019,0;-13.866,14.9019,0;-6,-2.2321,0;-6,-1.2321,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.2321,0;-8,-2.2321,0;-12.866,13.9019,0;-13.866,13.9019,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,3.9019,0;-12.866,3.9019,0;-12.866,12.9019,0;-13.866,12.9019,0;-13.866,4.9019,0;-12.866,4.9019,0;-12.866,11.9019,0;-13.866,11.9019,0;-13.866,5.9019,0;-12.866,5.9019,0;-12.866,10.9019,0;-13.866,10.9019,0;-13.866,6.9019,0;-12.866,6.9019,0;-12.866,9.9019,0;-13.866,9.9019,0;-13.866,7.9019,0;-12.866,7.9019,0;-12.866,8.9019,0;-13.866,8.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-12,-9.5981,0;-13,-9.5981,0;-12.5,-10.0981,0;
DuplicatesChEBI191314_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191314_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191314_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191314_s0.sdf