CompChem-Database: details for selected entry

ChEBI187351_s0_p0 (101779)

FormulaC43H74NO8P
MW764.03
InChIKeyHHFGUIMMEZWSMH-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds126
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.61
logP12.1932
PSA144.19
MR223.244
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-447.77003
PM7_Total_Energy_ev-9007.66516
PM7_Electronic_Energy_ev-123139.34698
PM7_Dipole_Debye3.63601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.428
PM7_LUMO_Energy_ev-0.417
PM7_COSMO_Area_square_ang673.9
PM7_COSMO_Volue_cubic_ang1120.37
PM7_Electron_Affinity_ev0.417
PM7_Ionization_Energy_ev9.428
PM7_Energy_Gap_ev9.011
PM7_Global_Hardness_ev4.5055
PM7_Global_Softness_ev0.2219509488403063
PM7_Chemical_Potential_ev-4.9225
PM7_Electronigativity_ev4.9225
PM7_Back_Donation_Energy_ev-1.126375
PM7_Electrophilicity_ev2.689047414271446
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN)CC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t41-/m1/s1
AuxInfo1/1/N:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,12,24,23,30,29,35,34,38,36,37,31,32,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,12,24,23,30,29,35,34,38,36,37,31,32,25,26,39,40,41,42,43,13,14,44,45,46,48,47,49,51,52,50,53/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s7;s3s6;s4s8;s9s15;s10;s12;s11;s13;s14;s16;s22;s23;s24;s25;s26;s27s28;s29;s30;s31s34;s32;s35s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;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;s44;s44;s48;/rC:;-.5,-.866,0;-11.634,-13.366,0;-12.5,-12.866,0;-1,1.7321,0;-11.634,-15.366,0;-2.5,-.866,0;-12.5,-10.866,0;-.5,2.5981,0;-10.7679,-15.866,0;-3,-1.7321,0;-13.366,-10.366,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-10.7679,-20.866,0;-.5,.866,0;-1.5,-.866,0;-11.634,-14.366,0;-12.5,-11.866,0;-1,3.4641,0;-10.7679,-16.866,0;-13.366,-9.366,0;-4,-1.7321,0;-13.366,-4.366,0;-10,-1.7321,0;-10.7679,-19.866,0;-10.7679,-17.866,0;-13.366,-8.366,0;-5,-1.7321,0;-13.366,-5.366,0;-9,-1.7321,0;-10.7679,-18.866,0;-13.366,-7.366,0;-6,-1.7321,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-9.5,2.134,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-11.201,-13.116,0;-12.933,-13.116,0;-1.5,1.7321,0;-12.067,-15.616,0;-2.75,-.433,0;-12.067,-10.616,0;0,2.5981,0;-10.3349,-15.616,0;-2.75,-2.1651,0;-13.799,-10.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.2679,-20.866,0;-10.2679,-20.866,0;-10.7679,-21.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.134,-14.366,0;-11.134,-14.366,0;-12,-11.866,0;-13,-11.866,0;-1.433,3.2141,0;-.567,3.7141,0;-11.2679,-16.866,0;-10.2679,-16.866,0;-12.866,-9.366,0;-13.866,-9.366,0;-4,-1.2321,0;-4,-2.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-10.2679,-19.866,0;-11.2679,-19.866,0;-11.2679,-17.866,0;-10.2679,-17.866,0;-12.866,-8.366,0;-13.866,-8.366,0;-5,-1.2321,0;-5,-2.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-10.2679,-18.866,0;-11.2679,-18.866,0;-12.866,-7.366,0;-13.866,-7.366,0;-6,-1.2321,0;-6,-2.2321,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-9.5,1.634,0;-9.5,2.634,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-13.75,2.567,0;
DuplicatesChEBI187351_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p0.sdf