CompChem-Database: details for selected entry

ChEBI186838_s0_p0 (101324)

FormulaC48H86NO10P
MW868.18
InChIKeyOVZQXALPWJOEMM-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds145
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.43
logP13.6548
PSA181.49
MR249.999
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-613.65333
PM7_Total_Energy_ev-10377.02775
PM7_Electronic_Energy_ev-149208.50233
PM7_Dipole_Debye3.43612
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.568
PM7_LUMO_Energy_ev-0.79
PM7_COSMO_Area_square_ang766.52
PM7_COSMO_Volue_cubic_ang1246.99
PM7_Electron_Affinity_ev0.79
PM7_Ionization_Energy_ev9.568
PM7_Energy_Gap_ev8.778
PM7_Global_Hardness_ev4.389
PM7_Global_Softness_ev0.227842333105491
PM7_Chemical_Potential_ev-5.179
PM7_Electronigativity_ev5.179
PM7_Back_Donation_Energy_ev-1.09725
PM7_Electrophilicity_ev3.0555982000455684
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(~{Z})-docos-11-enoyl]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)CCCCCCCCCC=CCCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=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/C48H86NO10P/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/h12,14,18,20-22,25,27,44-45H,3-11,13,15-17,19,23-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H86NO10P/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/h12,14,18,20-22,25,27,44-45H,3-11,13,15-17,19,23-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12-,20-18-,22-21-,27-25-/t44-,45+/m1/s1
AuxInfo1/1/N:13,12,23,22,31,30,37,24,41,16,43,5,39,3,34,14,27,1,19,2,8,7,15,18,4,26,6,33,17,38,25,42,32,40,35,36,28,29,20,21,45,46,44,48,47,9,10,11,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:13,12,23,22,31,30,37,24,41,16,43,5,39,3,34,14,27,1,19,2,8,7,15,18,4,26,6,33,17,38,25,42,32,40,35,36,28,29,20,21,45,46,44,48,47,9,10,11,49,50,51,54,52,55,53,56,59,58,57,60/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s26;s27;s28s32;s29;s31;s33;s34;s36;s37;s38s40;s39s41;;;;s11s44;s45s46;s47;d9;d10;d11;;s11;;s9s45;s10s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;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;-.5,2.5981,0;-3,-1.7321,0;-11.634,10.634,0;-12.5,11.134,0;-10,-1.7321,0;-11.634,.634,0;-14.5,2.134,0;4.5,2.5981,0;-12.5,21.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,9.634,0;-12.5,12.134,0;-9,-1.7321,0;-11.634,1.634,0;3.5,2.5981,0;-12.5,20.134,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,8.634,0;-12.5,13.134,0;-8,-1.7321,0;-11.634,2.634,0;2.5,2.5981,0;-12.5,19.134,0;-6,-1.7321,0;-11.634,7.634,0;-12.5,14.134,0;-7,-1.7321,0;-11.634,3.634,0;-12.5,18.134,0;-11.634,6.634,0;-12.5,15.134,0;-11.634,4.634,0;-12.5,17.134,0;-11.634,5.634,0;-12.5,16.134,0;-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;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,10.884,0;-12.933,10.884,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,21.134,0;-13,21.134,0;-12.5,21.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,9.634,0;-11.134,9.634,0;-12,12.134,0;-13,12.134,0;-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;-13,20.134,0;-12,20.134,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,8.634,0;-11.134,8.634,0;-12,13.134,0;-13,13.134,0;-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;-13,19.134,0;-12,19.134,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-12,14.134,0;-13,14.134,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,3.634,0;-12.134,3.634,0;-13,18.134,0;-12,18.134,0;-12.134,6.634,0;-11.134,6.634,0;-12,15.134,0;-13,15.134,0;-11.134,4.634,0;-12.134,4.634,0;-13,17.134,0;-12,17.134,0;-12.134,5.634,0;-11.134,5.634,0;-12,16.134,0;-13,16.134,0;-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;
DuplicatesChEBI186838_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186838_s0_p0.sdf