CompChem-Database: details for selected entry

ChEBI184876_s0_p7 (99566)

FormulaC48H91NO10P
MW873.22
InChIKeyQJICODXCOAXSJB-IGMJMAKQNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms153
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds152
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.85
logP12.9097
PSA183.11
MR252.678
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-718.51512
PM7_Total_Energy_ev-10448.78813
PM7_Electronic_Energy_ev-139636.6762
PM7_Dipole_Debye25.23828
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.195
PM7_LUMO_Energy_ev2.325
PM7_COSMO_Area_square_ang903.47
PM7_COSMO_Volue_cubic_ang1211.78
PM7_Electron_Affinity_ev-2.325
PM7_Ionization_Energy_ev6.195
PM7_Energy_Gap_ev8.52
PM7_Global_Hardness_ev4.26
PM7_Global_Softness_ev0.2347417840375587
PM7_Chemical_Potential_ev-1.935
PM7_Electronigativity_ev1.935
PM7_Back_Donation_Energy_ev-1.065
PM7_Electrophilicity_ev0.43946302816901406
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-octadec-11-enoyl]oxy-2-tetracosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16,44-45H,3-13,15,17-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H91NO10P/h49H/q-1
InChI_3D1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16,44-45H,3-13,15,17-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b16-14-/t44-,45+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,24,20,28,14,31,8,33,1,35,2,37,9,39,41,43,42,40,38,15,36,21,34,25,32,29,30,26,27,22,23,16,17,10,11,45,46,44,48,47,3,4,5,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21;s22;s23;s24;s25s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;;s5s44;s45s46;s47;d3;d4;d5;;s5;;s3s45;s4s48;s44;s46;d53s55s58s59;s1;s2;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s49;s49;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,-3.2321,0;-19,-.7321,0;-3,5.1962,0;-12.134,-26.2321,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,-4.2321,0;-2.5,4.3301,0;-12.134,-25.2321,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,-5.2321,0;-2,3.4641,0;-12.134,-24.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,-6.2321,0;-12.134,-23.2321,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,-7.2321,0;-12.134,-22.2321,0;-5.5,-.866,0;-12.134,-8.2321,0;-12.134,-21.2321,0;-12.134,-9.2321,0;-12.134,-20.2321,0;-12.134,-10.2321,0;-12.134,-19.2321,0;-12.134,-11.2321,0;-12.134,-18.2321,0;-12.134,-12.2321,0;-12.134,-17.2321,0;-12.134,-13.2321,0;-12.134,-16.2321,0;-12.134,-14.2321,0;-12.134,-15.2321,0;-18,-1.7321,0;-12,-1.7321,0;-14,-1.7321,0;-19,-1.7321,0;-13,-1.7321,0;-20,-1.7321,0;-11,0,0;-11.2679,-2.7321,0;-18.134,-.2321,0;-16,-2.7321,0;-19.866,-.2321,0;-16,-.7321,0;-11,-1.7321,0;-13,-2.7321,0;-17,-1.7321,0;-15,-1.7321,0;-16,-1.7321,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,-26.2321,0;-12.634,-26.2321,0;-12.134,-26.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-.366,0;-9.5,-1.366,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,-25.2321,0;-11.634,-25.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,-24.2321,0;-11.634,-24.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-12.634,-23.2321,0;-11.634,-23.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-12.634,-22.2321,0;-11.634,-22.2321,0;-5.5,-1.366,0;-5.5,-.366,0;-11.634,-8.2321,0;-12.634,-8.2321,0;-12.634,-21.2321,0;-11.634,-21.2321,0;-11.634,-9.2321,0;-12.634,-9.2321,0;-12.634,-20.2321,0;-11.634,-20.2321,0;-11.634,-10.2321,0;-12.634,-10.2321,0;-12.634,-19.2321,0;-11.634,-19.2321,0;-11.634,-11.2321,0;-12.634,-11.2321,0;-12.634,-18.2321,0;-11.634,-18.2321,0;-11.634,-12.2321,0;-12.634,-12.2321,0;-12.634,-17.2321,0;-11.634,-17.2321,0;-11.634,-13.2321,0;-12.634,-13.2321,0;-12.634,-16.2321,0;-11.634,-16.2321,0;-11.634,-14.2321,0;-12.634,-14.2321,0;-12.634,-15.2321,0;-11.634,-15.2321,0;-18,-1.2321,0;-18,-2.2321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-19,-2.2321,0;-13,-1.2321,0;-20,-2.2321,0;-20,-1.2321,0;-20.5,-1.7321,0;
DuplicatesChEBI184876_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p7.sdf