CompChem-Database: details for selected entry

ChEBI184876_s0_p0 (99565)

FormulaC48H92NO10P
MW874.23
InChIKeyQJICODXCOAXSJB-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds151
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.8
logP14.3268
PSA181.49
MR251.421
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-671.01542
PM7_Total_Energy_ev-10459.99297
PM7_Electronic_Energy_ev-144328.06746
PM7_Dipole_Debye2.53973
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.67
PM7_LUMO_Energy_ev-0.521
PM7_COSMO_Area_square_ang877.25
PM7_COSMO_Volue_cubic_ang1249.5
PM7_Electron_Affinity_ev0.521
PM7_Ionization_Energy_ev9.67
PM7_Energy_Gap_ev9.149
PM7_Global_Hardness_ev4.5745
PM7_Global_Softness_ev0.21860312602470217
PM7_Chemical_Potential_ev-5.0955
PM7_Electronigativity_ev5.0955
PM7_Back_Donation_Energy_ev-1.143625
PM7_Electrophilicity_ev2.8379189255656354
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-octadec-11-enoyl]oxy-2-tetracosanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h52,54H
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)/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:7,6,13,12,19,18,24,20,28,14,31,8,33,1,35,2,37,9,39,41,43,42,40,38,15,36,21,34,25,32,29,30,26,27,22,23,16,17,10,11,45,46,44,48,47,3,4,5,49,50,51,54,52,55,53,56,59,58,57,60/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s54;s55;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,1.5,0;-16,4,0;-3,5.1962,0;-12.134,24.5,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,2.5,0;-2.5,4.3301,0;-12.134,23.5,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,3.5,0;-2,3.4641,0;-12.134,22.5,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,4.5,0;-12.134,21.5,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,5.5,0;-12.134,20.5,0;-5.5,-.866,0;-12.134,6.5,0;-12.134,19.5,0;-12.134,7.5,0;-12.134,18.5,0;-12.134,8.5,0;-12.134,17.5,0;-12.134,9.5,0;-12.134,16.5,0;-12.134,10.5,0;-12.134,15.5,0;-12.134,11.5,0;-12.134,14.5,0;-12.134,12.5,0;-12.134,13.5,0;-16,2,0;-12,0,0;-14,0,0;-16,3,0;-13,0,0;-17,3,0;-11,-1.7321,0;-11.268,1,0;-16.866,4.5,0;-17,0,0;-15.134,4.5,0;-16,-1,0;-11,0,0;-13,1,0;-16,1,0;-15,0,0;-16,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,24.5,0;-12.634,24.5,0;-12.134,25,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,23.5,0;-11.634,23.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,22.5,0;-11.634,22.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-12.634,21.5,0;-11.634,21.5,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-12.634,20.5,0;-11.634,20.5,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,6.5,0;-12.634,6.5,0;-12.634,19.5,0;-11.634,19.5,0;-11.634,7.5,0;-12.634,7.5,0;-12.634,18.5,0;-11.634,18.5,0;-11.634,8.5,0;-12.634,8.5,0;-12.634,17.5,0;-11.634,17.5,0;-11.634,9.5,0;-12.634,9.5,0;-12.634,16.5,0;-11.634,16.5,0;-11.634,10.5,0;-12.634,10.5,0;-12.634,15.5,0;-11.634,15.5,0;-11.634,11.5,0;-12.634,11.5,0;-12.634,14.5,0;-11.634,14.5,0;-11.634,12.5,0;-12.634,12.5,0;-12.634,13.5,0;-11.634,13.5,0;-16.5,2,0;-15.5,2,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-15.5,3,0;-13,-.5,0;-17.25,3.433,0;-17.25,2.567,0;-15.134,5,0;-16.433,-1.25,0;
DuplicatesChEBI184876_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184876_s0_p0.sdf