CompChem-Database: details for selected entry

ChEBI179039_s0_p7 (95092)

FormulaC42H80NO8P
MW758.07
InChIKeySOJWAJHYKHSEMX-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.07
logP11.282
PSA145.81
MR221.59
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.33173
PM7_Total_Energy_ev-8968.33945
PM7_Electronic_Energy_ev-126737.40338
PM7_Dipole_Debye10.95282
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.882
PM7_LUMO_Energy_ev0.534
PM7_COSMO_Area_square_ang641.34
PM7_COSMO_Volue_cubic_ang1100.57
PM7_Electron_Affinity_ev-0.534
PM7_Ionization_Energy_ev8.882
PM7_Energy_Gap_ev9.416
PM7_Global_Hardness_ev4.708
PM7_Global_Softness_ev0.21240441801189464
PM7_Chemical_Potential_ev-4.174
PM7_Electronigativity_ev4.174
PM7_Back_Donation_Energy_ev-1.177
PM7_Electrophilicity_ev1.8502841971113
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-docos-11-enoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCCCC)CCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCC
InChI1/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,19-20,40H,3-11,13,15-18,21-39,43H2,1-2H3,(H,46,47)/p+1/b14-12-,20-19-/t40-/m1/s1
AuxInfo1/1/N:8,7,16,15,24,23,30,17,35,9,37,1,33,2,27,10,20,12,4,3,11,19,26,18,32,25,36,31,34,28,29,21,22,13,14,38,39,40,41,42,5,6,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s21;s22;s24;s25s28;s26;s27;s29;s30;s32s34;s33s35;;s38;;;s40s41;s38;d5;d6;;;s5s40;s6s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;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;s41;s42;s43;s43;s43;/rC:;-.5,-.866,0;-10.134,-13.2321,0;-11,-13.7321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2.5,4.3301,0;-11,-23.7321,0;-.5,.866,0;-1.5,-.866,0;-10.134,-12.2321,0;-11,-14.7321,0;-7.5,-.866,0;-10.134,-4.2321,0;-2,3.4641,0;-11,-22.7321,0;-1,1.7321,0;-2.5,-.866,0;-10.134,-11.2321,0;-11,-15.7321,0;-6.5,-.866,0;-10.134,-5.2321,0;-1.5,2.5981,0;-11,-21.7321,0;-3.5,-.866,0;-10.134,-10.2321,0;-11,-16.7321,0;-5.5,-.866,0;-10.134,-6.2321,0;-11,-20.7321,0;-4.5,-.866,0;-10.134,-9.2321,0;-11,-17.7321,0;-10.134,-7.2321,0;-11,-19.7321,0;-10.134,-8.2321,0;-11,-18.7321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-9.701,-13.4821,0;-11.433,-13.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,-23.7321,0;-11.5,-23.7321,0;-11,-24.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-22.7321,0;-10.5,-22.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-11.5,-21.7321,0;-10.5,-21.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-11.5,-20.7321,0;-10.5,-20.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI179039_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179039_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179039_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179039_s0_p7.sdf