CompChem-Database: details for selected entry

ChEBI185444_s0_p0 (100073)

FormulaC48H84NO10P
MW866.17
InChIKeyZDYSFOCBZXDTIP-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds143
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.78
logP13.4308
PSA181.49
MR249.525
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.02501
PM7_Total_Energy_ev-10349.2103
PM7_Electronic_Energy_ev-143534.55529
PM7_Dipole_Debye3.18086
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.48
PM7_LUMO_Energy_ev-0.689
PM7_COSMO_Area_square_ang804.73
PM7_COSMO_Volue_cubic_ang1267.24
PM7_Electron_Affinity_ev0.689
PM7_Ionization_Energy_ev9.48
PM7_Energy_Gap_ev8.791
PM7_Global_Hardness_ev4.3955
PM7_Global_Softness_ev0.22750540325332727
PM7_Chemical_Potential_ev-5.0845
PM7_Electronigativity_ev5.0845
PM7_Back_Donation_Energy_ev-1.098875
PM7_Electrophilicity_ev2.9407507962689112
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,25,27,44-45H,3-10,15-16,21-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,25,27,44-45H,3-10,15-16,21-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,27-25-/t44-,45+/m1/s1
AuxInfo1/1/N:15,14,26,25,34,33,29,27,21,19,9,7,5,3,18,16,6,1,10,2,22,30,17,36,4,39,8,41,20,43,28,42,35,40,37,38,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:15,14,26,25,34,33,29,27,21,19,9,7,5,3,18,16,6,1,10,2,22,30,17,36,4,39,8,41,20,43,28,42,35,40,37,38,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,54,52,55,53,56,59,58,57,60/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s31s35;s32;s36;s38;s39;s40;s41s42;;;;s13s44;s45s46;s47;d11;d12;d13;;s13;;s11s45;s12s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s48;s49;s49;s54;s55;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,15.134,0;-12.5,13.134,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,15.634,0;-11.634,12.634,0;-10,-1.7321,0;-11.634,.634,0;-14.5,2.134,0;4.5,2.5981,0;-13.366,20.634,0;-.5,.866,0;-1.5,-.866,0;-12.5,14.134,0;.5,2.5981,0;-4,-1.7321,0;-13.366,16.634,0;-11.634,11.634,0;-9,-1.7321,0;-11.634,1.634,0;3.5,2.5981,0;-13.366,19.634,0;1.5,2.5981,0;-5,-1.7321,0;-13.366,17.634,0;-11.634,10.634,0;-8,-1.7321,0;-11.634,2.634,0;2.5,2.5981,0;-13.366,18.634,0;-6,-1.7321,0;-11.634,9.634,0;-7,-1.7321,0;-11.634,3.634,0;-11.634,8.634,0;-11.634,4.634,0;-11.634,7.634,0;-11.634,5.634,0;-11.634,6.634,0;-15.5,1.134,0;-11.5,-.866,0;-13.5,-.866,0;-15.5,2.134,0;-12.5,-.866,0;-15.5,3.134,0;-10.5,-2.5981,0;-10.768,.134,0;-14,3,0;-16.5,-.866,0;-14,1.2679,0;-15.5,-1.866,0;-10.5,-.866,0;-12.5,.134,0;-15.5,.134,0;-14.5,-.866,0;-15.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.067,15.384,0;-12.933,12.884,0;-.75,3.0311,0;-2.75,-2.1651,0;-13.799,15.384,0;-11.201,12.884,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,20.634,0;-13.866,20.634,0;-13.366,21.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13,14.134,0;-12,14.134,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,16.634,0;-13.866,16.634,0;-12.134,11.634,0;-11.134,11.634,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,1.634,0;-12.134,1.634,0;3.5,3.0981,0;3.5,2.0981,0;-13.866,19.634,0;-12.866,19.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,17.634,0;-13.866,17.634,0;-12.134,10.634,0;-11.134,10.634,0;-8,-2.2321,0;-8,-1.2321,0;-11.134,2.634,0;-12.134,2.634,0;2.5,3.0981,0;2.5,2.0981,0;-13.866,18.634,0;-12.866,18.634,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,9.634,0;-11.134,9.634,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,3.634,0;-12.134,3.634,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,4.634,0;-12.134,4.634,0;-12.134,7.634,0;-11.134,7.634,0;-11.134,5.634,0;-12.134,5.634,0;-12.134,6.634,0;-11.134,6.634,0;-16,1.134,0;-15,1.134,0;-11.5,-1.366,0;-11.5,-.366,0;-13.5,-.366,0;-13.5,-1.366,0;-16,2.134,0;-12.5,-1.366,0;-15.067,3.384,0;-15.933,3.384,0;-13.5,1.2679,0;-15.933,-2.116,0;
DuplicatesChEBI185444_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185444_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185444_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185444_s0_p0.sdf