CompChem-Database: details for selected entry

ChEBI184703_s0_p0 (99398)

FormulaC48H94NO8P
MW844.25
InChIKeyKBWQYFQWPHSVHQ-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds151
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.76
logP14.8249
PSA130.2
MR249.743
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-584.89433
PM7_Total_Energy_ev-9896.23411
PM7_Electronic_Energy_ev-121747.07644
PM7_Dipole_Debye5.1418
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.269
PM7_LUMO_Energy_ev-0.398
PM7_COSMO_Area_square_ang953.09
PM7_COSMO_Volue_cubic_ang1229.51
PM7_Electron_Affinity_ev0.398
PM7_Ionization_Energy_ev9.269
PM7_Energy_Gap_ev8.871
PM7_Global_Hardness_ev4.4355
PM7_Global_Softness_ev0.2254537256228159
PM7_Chemical_Potential_ev-4.8335
PM7_Electronigativity_ev4.8335
PM7_Back_Donation_Energy_ev-1.108875
PM7_Electrophilicity_ev2.6336063859767784
OPENEYE_Name[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI1/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h18,20,46,49H,4-17,19,21-45H2,1-3H3,(H,52,53)/f/h52H
InChI_3D1S/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h18,20,46,49H,4-17,19,21-45H2,1-3H3,(H,52,53)/b20-18-/t46-/m0/s1
AuxInfo1/1/N:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,9,15,21,27,31,42,35,39,40,36,37,32,33,28,29,22,23,16,17,10,11,44,45,46,47,48,3,4,49,50,51,52,53,54,56,57,55,58/E:(52,53)/F:5,6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,41,1,43,2,9,15,21,27,31,42,35,39,40,36,37,32,33,28,29,22,23,16,17,10,11,44,45,46,47,48,3,4,49,50,51,53,52,54,56,57,55,58/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s37;s38;s40;s41s42;;s44;;;s46s47;s7s44;d3;d4;;;s3s46;s4s48;s45;s47;d52s53s56s57;s1;s2;s5;s5;s5;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;s47;s48;s49;s53;/rC:;-.5,-.866,0;-10.5,-4.866,0;-12.866,-6.5,0;-4,6.9282,0;-29.866,-6.5,0;-15.866,-11.2321,0;-.5,.866,0;-1.5,-.866,0;-10.5,-3.866,0;-13.866,-6.5,0;-3.5,6.0622,0;-28.866,-6.5,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-2.866,0;-14.866,-6.5,0;-3,5.1962,0;-27.866,-6.5,0;-1.5,2.5981,0;-3.5,-.866,0;-10.5,-1.866,0;-15.866,-6.5,0;-2.5,4.3301,0;-26.866,-6.5,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-16.866,-6.5,0;-25.866,-6.5,0;-5.5,-.866,0;-9.5,-.866,0;-17.866,-6.5,0;-24.866,-6.5,0;-6.5,-.866,0;-8.5,-.866,0;-18.866,-6.5,0;-23.866,-6.5,0;-7.5,-.866,0;-19.866,-6.5,0;-22.866,-6.5,0;-20.866,-6.5,0;-21.866,-6.5,0;-14.366,-10.366,0;-13.366,-10.366,0;-11.366,-6.366,0;-11.366,-8.366,0;-11.366,-7.366,0;-15.366,-10.366,0;-9.634,-5.366,0;-12.366,-5.634,0;-11.366,-11.366,0;-10.366,-10.366,0;-11.366,-5.366,0;-12.366,-7.366,0;-12.366,-10.366,0;-11.366,-9.366,0;-11.366,-10.366,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-29.866,-6,0;-29.866,-7,0;-30.366,-6.5,0;-16.299,-10.9821,0;-15.433,-11.4821,0;-16.116,-11.6651,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10,-3.866,0;-11,-3.866,0;-13.866,-6,0;-13.866,-7,0;-3.067,6.3122,0;-3.933,5.8122,0;-28.866,-7,0;-28.866,-6,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10,-2.866,0;-11,-2.866,0;-14.866,-6,0;-14.866,-7,0;-2.567,5.4462,0;-3.433,4.9462,0;-27.866,-7,0;-27.866,-6,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-10,-1.866,0;-11,-1.866,0;-15.866,-6,0;-15.866,-7,0;-2.067,4.5801,0;-2.933,4.0801,0;-26.866,-7,0;-26.866,-6,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-.366,0;-11,-.866,0;-16.866,-6,0;-16.866,-7,0;-25.866,-7,0;-25.866,-6,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-17.866,-6,0;-17.866,-7,0;-24.866,-7,0;-24.866,-6,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-18.866,-6,0;-18.866,-7,0;-23.866,-7,0;-23.866,-6,0;-7.5,-.366,0;-7.5,-1.366,0;-19.866,-6,0;-19.866,-7,0;-22.866,-7,0;-22.866,-6,0;-20.866,-6,0;-20.866,-7,0;-21.866,-7,0;-21.866,-6,0;-14.366,-9.866,0;-14.366,-10.866,0;-13.366,-10.866,0;-13.366,-9.866,0;-10.866,-6.366,0;-11.866,-6.366,0;-11.866,-8.366,0;-10.866,-8.366,0;-10.866,-7.366,0;-15.616,-9.933,0;-10.116,-10.799,0;
DuplicatesChEBI184703_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184703_s0_p0.sdf