CompChem-Database: details for selected entry

ChEBI187773_s0_p0 (102176)

FormulaC48H81O10P
MW849.14
InChIKeyDKSDNWZUXVDGLQ-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.4
logP12.2238
PSA158.63
MR246.421
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.78281
PM7_Total_Energy_ev-10120.62571
PM7_Electronic_Energy_ev-145938.75548
PM7_Dipole_Debye1.88534
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.374
PM7_LUMO_Energy_ev-0.597
PM7_COSMO_Area_square_ang723.49
PM7_COSMO_Volue_cubic_ang1179.1
PM7_Electron_Affinity_ev0.597
PM7_Ionization_Energy_ev9.374
PM7_Energy_Gap_ev8.777
PM7_Global_Hardness_ev4.3885
PM7_Global_Softness_ev0.2278682921271505
PM7_Chemical_Potential_ev-4.9855
PM7_Electronigativity_ev4.9855
PM7_Back_Donation_Energy_ev-1.097125
PM7_Electrophilicity_ev2.8318571550643727
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,45-46,49-50H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,45-46,49-50H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-44H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t45-,46+/m0/s1
AuxInfo1/1/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,45,44,46,47,48,15,16,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,45,44,46,47,48,15,16,52,53,49,50,54,51,55,57,58,56,59/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30s32;s33;s34;s36;s37;s38;s39;s40s41;;;;;s43s45;s44s46;d15;d16;;s43;s47;;s15s44;s16s48;s45;s46;d51s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s52;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-12,14.2679,0;-12,12.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-12.866,14.7679,0;-11.134,11.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-12.866,19.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,13.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12.866,15.7679,0;-11.134,10.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12.866,18.7679,0;-7.5,-2.5981,0;-12.866,16.7679,0;-11.134,9.7679,0;-11.134,1.7679,0;-12.866,17.7679,0;-11.134,8.7679,0;-11.134,2.7679,0;-11.134,7.7679,0;-11.134,3.7679,0;-11.134,6.7679,0;-11.134,4.7679,0;-11.134,5.7679,0;-15,2.2679,0;-11,-1.7321,0;-15,.2679,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,3.2679,0;-16,1.2679,0;-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;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-11.567,14.5179,0;-12.433,12.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-13.299,14.5179,0;-10.701,12.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,19.7679,0;-13.366,19.7679,0;-12.866,20.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,13.2679,0;-11.5,13.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,15.7679,0;-13.366,15.7679,0;-11.634,10.7679,0;-10.634,10.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-13.366,18.7679,0;-12.366,18.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,16.7679,0;-13.366,16.7679,0;-11.634,9.7679,0;-10.634,9.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-13.366,17.7679,0;-12.366,17.7679,0;-11.634,8.7679,0;-10.634,8.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11.634,7.7679,0;-10.634,7.7679,0;-10.634,3.7679,0;-11.634,3.7679,0;-11.634,6.7679,0;-10.634,6.7679,0;-10.634,4.7679,0;-11.634,4.7679,0;-11.634,5.7679,0;-10.634,5.7679,0;-14.5,2.2679,0;-15.5,2.2679,0;-11,-2.2321,0;-11,-1.2321,0;-15.5,.2679,0;-14.5,.2679,0;-13,-1.2321,0;-13,-2.2321,0;-14.5,1.2679,0;-12,-2.2321,0;-14.567,3.5179,0;-16.25,1.701,0;-15.433,-2.9821,0;
DuplicatesChEBI187773_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187773_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187773_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187773_s0_p0.sdf