CompChem-Database: details for selected entry

ChEBI190206_s0 (104300)

FormulaC46H75O10P
MW819.07
InChIKeyOSVDFWPZEYYXJY-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.76
logP11.2196
PSA158.63
MR236.333
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-503.18046
PM7_Total_Energy_ev-9793.07853
PM7_Electronic_Energy_ev-135420.53731
PM7_Dipole_Debye1.23675
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.558
PM7_LUMO_Energy_ev-0.424
PM7_COSMO_Area_square_ang738.88
PM7_COSMO_Volue_cubic_ang1112.31
PM7_Electron_Affinity_ev0.424
PM7_Ionization_Energy_ev9.558
PM7_Energy_Gap_ev9.134
PM7_Global_Hardness_ev4.567
PM7_Global_Softness_ev0.21896211955331726
PM7_Chemical_Potential_ev-4.991
PM7_Electronigativity_ev4.991
PM7_Back_Donation_Energy_ev-1.14175
PM7_Electrophilicity_ev2.7271820670024085
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] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,30,32-42H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,30,32-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t43-,44+/m0/s1
AuxInfo1/1/N:19,20,27,33,13,38,9,35,23,29,5,15,3,11,21,25,1,7,2,8,22,26,4,12,6,16,24,30,10,36,14,39,28,40,34,37,31,32,41,43,42,44,45,46,17,18,50,51,47,48,49,52,53,55,56,54,57/E:(51,52)/F:19,20,27,33,13,38,9,35,23,29,5,15,3,11,21,25,1,7,2,8,22,26,4,12,6,16,24,30,10,36,14,39,28,40,34,37,31,32,41,43,42,44,45,46,17,18,50,51,47,48,52,49,53,55,56,54,57/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28s31;s29;s30;s32;s33s35;s36;s37s39;;;;;s41s43;s42s44;d17;d18;;s41;s45;;s17s42;s18s46;s43;s44;d49s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s46;s50;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.866,9.7679,0;-12,9.2679,0;-1.5,4.3301,0;-5,-1.7321,0;-12.866,11.7679,0;-12,7.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-13.732,12.2679,0;-11.134,6.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-13.732,17.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.866,10.7679,0;-12,8.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13.732,13.2679,0;-11.134,5.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-13.732,16.2679,0;-7.5,-2.5981,0;-13.732,14.2679,0;-11.134,4.7679,0;-11.134,1.7679,0;-13.732,15.2679,0;-11.134,3.7679,0;-11.134,2.7679,0;-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;-13.299,9.5179,0;-11.567,9.5179,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,12.0179,0;-12.433,7.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-14.1651,12.0179,0;-10.701,7.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.232,17.2679,0;-14.232,17.2679,0;-13.732,17.7679,0;-.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;-12.366,10.7679,0;-13.366,10.7679,0;-12.5,8.2679,0;-11.5,8.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-13.232,13.2679,0;-14.232,13.2679,0;-11.634,5.7679,0;-10.634,5.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-14.232,16.2679,0;-13.232,16.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-13.232,14.2679,0;-14.232,14.2679,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-14.232,15.2679,0;-13.232,15.2679,0;-11.634,3.7679,0;-10.634,3.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-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;
DuplicatesChEBI190206_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190206_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190206_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190206_s0.sdf