CompChem-Database: details for selected entry

ChEBI188097_s0_p0 (102460)

FormulaC45H80NO10P
MW826.1
InChIKeySUELXNBFBJDTLR-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.36
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-586.90091
PM7_Total_Energy_ev-9927.09776
PM7_Electronic_Energy_ev-128290.1878
PM7_Dipole_Debye1.69672
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.543
PM7_LUMO_Energy_ev-0.512
PM7_COSMO_Area_square_ang804.47
PM7_COSMO_Volue_cubic_ang1166.45
PM7_Electron_Affinity_ev0.512
PM7_Ionization_Energy_ev9.543
PM7_Energy_Gap_ev9.031
PM7_Global_Hardness_ev4.5155
PM7_Global_Softness_ev0.22145941756173182
PM7_Chemical_Potential_ev-5.0275
PM7_Electronigativity_ev5.0275
PM7_Back_Donation_Energy_ev-1.128875
PM7_Electrophilicity_ev2.798777128778651
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-nonadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41-42H,3-10,12,14-16,18,20-22,24,26-28,30,32-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,25-23-,31-29-/t41-,42+/m1/s1
AuxInfo1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,36,3,34,15,32,5,30,7,28,17,25,23,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:12,13,21,22,26,27,24,29,18,31,8,33,6,35,16,37,4,39,2,40,14,38,1,36,3,34,15,32,5,30,7,28,17,25,23,19,20,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s20;s18;s19;s21s24;s22;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;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;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-9.366,-3.366,0;-7,-1.7321,0;-5.5,1.134,0;7,3.4641,0;-9.366,-21.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.366,-4.366,0;-6,-1.7321,0;6,3.4641,0;-9.366,-20.366,0;-5,-1.7321,0;4,3.4641,0;-9.366,-5.366,0;5,3.4641,0;-9.366,-19.366,0;-9.366,-6.366,0;-9.366,-18.366,0;-9.366,-7.366,0;-9.366,-17.366,0;-9.366,-8.366,0;-9.366,-16.366,0;-9.366,-9.366,0;-9.366,-15.366,0;-9.366,-10.366,0;-9.366,-14.366,0;-9.366,-11.366,0;-9.366,-13.366,0;-9.366,-12.366,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9.866,-21.366,0;-8.866,-21.366,0;-9.366,-21.866,0;-.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;3,2.9641,0;3,3.9641,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-8.866,-20.366,0;-9.866,-20.366,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-8.866,-19.366,0;-9.866,-19.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.866,-18.366,0;-9.866,-18.366,0;-9.866,-7.366,0;-8.866,-7.366,0;-8.866,-17.366,0;-9.866,-17.366,0;-9.866,-8.366,0;-8.866,-8.366,0;-8.866,-16.366,0;-9.866,-16.366,0;-9.866,-9.366,0;-8.866,-9.366,0;-8.866,-15.366,0;-9.866,-15.366,0;-9.866,-10.366,0;-8.866,-10.366,0;-8.866,-14.366,0;-9.866,-14.366,0;-9.866,-11.366,0;-8.866,-11.366,0;-8.866,-13.366,0;-9.866,-13.366,0;-9.866,-12.366,0;-8.866,-12.366,0;-6.5,2.634,0;-6.5,1.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;
DuplicatesChEBI188097_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188097_s0_p0.sdf