CompChem-Database: details for selected entry

ChEBI184251_s0_p0 (98982)

FormulaC45H78NO9P
MW808.09
InChIKeyWTJFOADFPCHAKT-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds133
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.06
logP11.9442
PSA164.42
MR234.02
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-505.0015
PM7_Total_Energy_ev-9603.07363
PM7_Electronic_Energy_ev-132263.59562
PM7_Dipole_Debye2.65713
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.828
PM7_LUMO_Energy_ev-0.34
PM7_COSMO_Area_square_ang738.15
PM7_COSMO_Volue_cubic_ang1126.05
PM7_Electron_Affinity_ev0.34
PM7_Ionization_Energy_ev8.828
PM7_Energy_Gap_ev8.488
PM7_Global_Hardness_ev4.244
PM7_Global_Softness_ev0.235626767200754
PM7_Chemical_Potential_ev-4.584
PM7_Electronigativity_ev4.584
PM7_Back_Donation_Energy_ev-1.061
PM7_Electrophilicity_ev2.4756192271442035
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},12~{E},14~{S},16~{Z},19~{Z})-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILESC(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)C=CC(CC=CCC=CCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=C/C/C=CC=C[C@H](C/C=CC/C=CCC)O)CO[P@](=O)(OCCN)O
InChI1/C45H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,19-18-,27-23-,29-25-,30-26-,35-31+/t42-,43+/m0/s1
AuxInfo1/1/N:16,15,25,20,27,10,29,7,31,19,33,35,37,39,38,36,34,5,6,17,32,18,3,30,8,9,1,28,11,12,2,26,21,22,4,23,24,40,41,42,43,44,45,13,14,46,50,47,48,49,51,52,54,55,53,56/E:(50,51)/F:16,15,25,20,27,10,29,7,31,19,33,35,37,39,38,36,34,5,6,17,32,18,3,30,8,9,1,28,11,12,2,26,21,22,4,23,24,40,41,42,43,44,45,13,14,46,50,47,48,51,49,52,54,55,53,56/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;w7;w8;w9;;;;;s3s5;s6s8;s7s9;s10s15;s11;s12;s13;s14s21;s16;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s4s22;s42s43;s40;d13;d14;;s44;;s13s42;s14s45;s41;s43;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s45;s46;s46;s50;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-2,-6.9282,0;-5,1.7321,0;-1,-5.1962,0;-1.5,-7.7942,0;-5.5,2.5981,0;-1.5,-4.3301,0;-10.866,4.2321,0;-8.5,2.5981,0;-2.5,-9.5263,0;-10.866,21.2321,0;-1.5,.866,0;-4,1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;-6.5,2.5981,0;-1,-3.4641,0;-10.866,5.2321,0;-7.5,2.5981,0;-10.866,20.2321,0;-10.866,6.2321,0;-10.866,19.2321,0;-10.866,7.2321,0;-10.866,18.2321,0;-10.866,8.2321,0;-10.866,17.2321,0;-10.866,9.2321,0;-10.866,16.2321,0;-10.866,10.2321,0;-10.866,15.2321,0;-10.866,11.2321,0;-10.866,14.2321,0;-10.866,12.2321,0;-10.866,13.2321,0;-7,-1.2679,0;-8,-1.2679,0;-10,2.7321,0;-10,.7321,0;-.5,-2.5981,0;-10,1.7321,0;-6,-1.2679,0;-11.7321,3.7321,0;-9,3.4641,0;-10,-2.2679,0;.366,-3.0981,0;-11,-1.2679,0;-10,3.7321,0;-9,1.7321,0;-9,-1.2679,0;-10,-.2679,0;-10,-1.2679,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-2.5,-6.9282,0;-5.25,1.299,0;-.5,-5.1962,0;-1,-7.7942,0;-5.25,3.0311,0;-2,-4.3301,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-11.366,21.2321,0;-10.366,21.2321,0;-10.866,21.7321,0;-1.5,.366,0;-1.5,1.366,0;-4,1.2321,0;-4,2.2321,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;-6.5,2.0981,0;-6.5,3.0981,0;-.567,-3.7141,0;-1.433,-3.2141,0;-11.366,5.2321,0;-10.366,5.2321,0;-7.5,3.0981,0;-7.5,2.0981,0;-10.366,20.2321,0;-11.366,20.2321,0;-11.366,6.2321,0;-10.366,6.2321,0;-10.366,19.2321,0;-11.366,19.2321,0;-11.366,7.2321,0;-10.366,7.2321,0;-10.366,18.2321,0;-11.366,18.2321,0;-11.366,8.2321,0;-10.366,8.2321,0;-10.366,17.2321,0;-11.366,17.2321,0;-11.366,9.2321,0;-10.366,9.2321,0;-10.366,16.2321,0;-11.366,16.2321,0;-11.366,10.2321,0;-10.366,10.2321,0;-10.366,15.2321,0;-11.366,15.2321,0;-11.366,11.2321,0;-10.366,11.2321,0;-10.366,14.2321,0;-11.366,14.2321,0;-11.366,12.2321,0;-10.366,12.2321,0;-10.366,13.2321,0;-11.366,13.2321,0;-7,-.7679,0;-7,-1.7679,0;-8,-1.7679,0;-8,-.7679,0;-10.5,2.7321,0;-9.5,2.7321,0;-9.5,.7321,0;-10.5,.7321,0;-.933,-2.3481,0;-10.5,1.7321,0;-5.75,-.8349,0;-5.75,-1.701,0;.799,-2.8481,0;-11.25,-1.701,0;
DuplicatesChEBI184251_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184251_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184251_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184251_s0_p0.sdf