CompChem-Database: details for selected entry

ChEBI188404_s0_p0 (102732)

FormulaC47H76NO8P
MW814.09
InChIKeyRHMBSGJXCWTXLZ-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.62
logP13.0816
PSA144.19
MR241.05
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-395.00411
PM7_Total_Energy_ev-9524.24762
PM7_Electronic_Energy_ev-133782.06047
PM7_Dipole_Debye5.26532
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.555
PM7_LUMO_Energy_ev-0.554
PM7_COSMO_Area_square_ang713.72
PM7_COSMO_Volue_cubic_ang1134.09
PM7_Electron_Affinity_ev0.554
PM7_Ionization_Energy_ev9.555
PM7_Energy_Gap_ev9.001
PM7_Global_Hardness_ev4.5005
PM7_Global_Softness_ev0.22219753360737696
PM7_Chemical_Potential_ev-5.0545
PM7_Electronigativity_ev5.0545
PM7_Back_Donation_Energy_ev-1.125125
PM7_Electrophilicity_ev2.8383479891123207
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,45H,3-5,7,9-10,15-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,45H,3-5,7,9-10,15-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t45-/m1/s1
AuxInfo1/1/N:22,21,36,30,41,15,38,11,32,26,17,7,13,3,28,23,9,1,5,2,25,6,24,10,4,29,8,14,27,18,12,33,16,39,31,42,37,40,34,35,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:22,21,36,30,41,15,38,11,32,26,17,7,13,3,28,23,9,1,5,2,25,6,24,10,4,29,8,14,27,18,12,33,16,39,31,42,37,40,34,35,43,44,45,46,47,19,20,48,49,50,52,51,53,55,56,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20;s22;s31s34;s32;s33;s35;s36s38;s39s40;;s43;;;s45s46;s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s48;s52;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.866,10.7679,0;-12.866,8.7679,0;-.5,2.5981,0;-3,-1.7321,0;-13.732,11.2679,0;-12,8.2679,0;-1.5,4.3301,0;-5,-1.7321,0;-13.732,13.2679,0;-12,6.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-14.5981,13.7679,0;-11.134,5.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-14.5981,18.7679,0;-.5,.866,0;-1.5,-.866,0;-12.866,9.7679,0;-1,3.4641,0;-4,-1.7321,0;-13.732,12.2679,0;-12,7.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14.5981,14.7679,0;-11.134,4.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-14.5981,17.7679,0;-7.5,-2.5981,0;-14.5981,15.7679,0;-11.134,3.7679,0;-11.134,1.7679,0;-14.5981,16.7679,0;-11.134,2.7679,0;-15,1.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.433,11.0179,0;-13.299,8.5179,0;0,2.5981,0;-2.75,-2.1651,0;-14.1651,11.0179,0;-11.567,8.5179,0;-2,4.3301,0;-5.25,-1.299,0;-13.299,13.5179,0;-12.433,6.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-15.0311,13.5179,0;-10.701,6.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,18.7679,0;-15.0981,18.7679,0;-14.5981,19.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,9.7679,0;-12.366,9.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.232,12.2679,0;-14.232,12.2679,0;-12.5,7.2679,0;-11.5,7.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.0981,14.7679,0;-15.0981,14.7679,0;-11.634,4.7679,0;-10.634,4.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-15.0981,17.7679,0;-14.0981,17.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.0981,15.7679,0;-15.0981,15.7679,0;-11.634,3.7679,0;-10.634,3.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-15.0981,16.7679,0;-14.0981,16.7679,0;-11.634,2.7679,0;-10.634,2.7679,0;-14.5,1.2679,0;-15.5,1.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-15.433,-2.9821,0;
DuplicatesChEBI188404_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188404_s0_p0.sdf