CompChem-Database: details for selected entry

ChEBI185497_s0_p0 (100125)

FormulaC50H90NO8P
MW864.24
InChIKeyGEWUIEAWVFHUAQ-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds149
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.72
logP14.7091
PSA130.2
MR257.461
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-516.34036
PM7_Total_Energy_ev-10085.0359
PM7_Electronic_Energy_ev-154321.14281
PM7_Dipole_Debye4.38621
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.149
PM7_LUMO_Energy_ev-0.387
PM7_COSMO_Area_square_ang725.79
PM7_COSMO_Volue_cubic_ang1262.85
PM7_Electron_Affinity_ev0.387
PM7_Ionization_Energy_ev9.149
PM7_Energy_Gap_ev8.762
PM7_Global_Hardness_ev4.381
PM7_Global_Softness_ev0.22825838849577723
PM7_Chemical_Potential_ev-4.768
PM7_Electronigativity_ev4.768
PM7_Back_Donation_Energy_ev-1.09525
PM7_Electrophilicity_ev2.594593015293312
OPENEYE_Name[(1~{S})-1-[[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C50H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51-3)46-56-49(52)42-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,28,30,34,36,48,51H,4-12,14,16-17,22-27,29,31-33,35,37-47H2,1-3H3,(H,54,55)/f/h54H
InChI_3D1S/C50H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51-3)46-56-49(52)42-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,28,30,34,36,48,51H,4-12,14,16-17,22-27,29,31-33,35,37-47H2,1-3H3,(H,54,55)/b15-13-,20-18-,21-19-,30-28-,36-34-/t48-/m0/s1
AuxInfo1/1/N:14,13,15,26,25,33,32,37,28,38,20,34,8,29,6,21,18,9,4,10,2,22,30,35,39,16,41,1,43,3,45,17,44,5,42,7,40,19,36,27,31,23,24,46,47,48,49,50,11,12,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:14,13,15,26,25,33,32,37,28,38,20,34,8,29,6,21,18,9,4,10,2,22,30,35,39,16,41,1,43,3,45,17,44,5,42,7,40,19,36,27,31,23,24,46,47,48,49,50,11,12,51,52,53,55,54,56,58,59,57,60/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s19s23;s20;s21;s22;s24;s25s28;s26;s29;s30;s31;s33;s34s37;s35;s36;s39;s40;s41;s42;s43s44;;s46;;;s48s49;s15s46;d11;d12;;;s11s48;s12s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;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;s48;s49;s49;s50;s51;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,0,0;2,3.4641,0;-9.5,-16.866,0;-8.634,-16.366,0;-7,0,0;-8.634,-2.366,0;7,3.4641,0;-9.5,-24.866,0;-13.366,-5.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,0,0;3,3.4641,0;-9.5,-17.866,0;-8.634,-15.366,0;-6,0,0;-8.634,-3.366,0;6,3.4641,0;-9.5,-23.866,0;-5,0,0;4,3.4641,0;-9.5,-18.866,0;-8.634,-14.366,0;-8.634,-4.366,0;5,3.4641,0;-9.5,-22.866,0;-9.5,-19.866,0;-8.634,-13.366,0;-8.634,-5.366,0;-9.5,-21.866,0;-9.5,-20.866,0;-8.634,-12.366,0;-8.634,-6.366,0;-8.634,-11.366,0;-8.634,-7.366,0;-8.634,-10.366,0;-8.634,-8.366,0;-8.634,-9.366,0;-12.5,-3.866,0;-12.5,-2.866,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-12.5,-4.866,0;-7.5,.866,0;-7.7679,-1.866,0;-13.5,-.866,0;-12.5,.134,0;-7.5,-.866,0;-9.5,-1.866,0;-12.5,-1.866,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-1.299,0;1.75,2.1651,0;-2.75,.433,0;1.75,3.8971,0;-9.933,-16.616,0;-8.201,-16.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,-24.866,0;-10,-24.866,0;-9.5,-25.366,0;-13.116,-5.799,0;-13.616,-4.933,0;-13.799,-5.616,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;.5,2.0981,0;.5,3.0981,0;-4,-.5,0;-4,.5,0;3,2.9641,0;3,3.9641,0;-9,-17.866,0;-10,-17.866,0;-9.134,-15.366,0;-8.134,-15.366,0;-6,.5,0;-6,-.5,0;-8.134,-3.366,0;-9.134,-3.366,0;6,3.9641,0;6,2.9641,0;-10,-23.866,0;-9,-23.866,0;-5,-.5,0;-5,.5,0;4,2.9641,0;4,3.9641,0;-9,-18.866,0;-10,-18.866,0;-9.134,-14.366,0;-8.134,-14.366,0;-8.134,-4.366,0;-9.134,-4.366,0;5,3.9641,0;5,2.9641,0;-10,-22.866,0;-9,-22.866,0;-9,-19.866,0;-10,-19.866,0;-9.134,-13.366,0;-8.134,-13.366,0;-8.134,-5.366,0;-9.134,-5.366,0;-10,-21.866,0;-9,-21.866,0;-9,-20.866,0;-10,-20.866,0;-9.134,-12.366,0;-8.134,-12.366,0;-8.134,-6.366,0;-9.134,-6.366,0;-9.134,-11.366,0;-8.134,-11.366,0;-8.134,-7.366,0;-9.134,-7.366,0;-9.134,-10.366,0;-8.134,-10.366,0;-8.134,-8.366,0;-9.134,-8.366,0;-9.134,-9.366,0;-8.134,-9.366,0;-12,-3.866,0;-13,-3.866,0;-13,-2.866,0;-12,-2.866,0;-8.5,-.366,0;-8.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-9.5,-.366,0;-12.067,-5.116,0;-12.933,.384,0;
DuplicatesChEBI185497_s0_p0
mol2_Path/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185497_s0_p0.mol2
pdbqt_Path/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185497_s0_p0.pdbqt
sdf_Path/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185497_s0_p0.sdf