CompChem-Database: details for selected entry

ChEBI188045_s0_p0 (102410)

FormulaC45H80NO10P
MW826.1
InChIKeyHKVBMGDYFMSDES-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.36
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-592.90478
PM7_Total_Energy_ev-9927.23037
PM7_Electronic_Energy_ev-135342.71584
PM7_Dipole_Debye4.16064
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.456
PM7_LUMO_Energy_ev-0.596
PM7_COSMO_Area_square_ang763.04
PM7_COSMO_Volue_cubic_ang1162.72
PM7_Electron_Affinity_ev0.596
PM7_Ionization_Energy_ev9.456
PM7_Energy_Gap_ev8.86
PM7_Global_Hardness_ev4.43
PM7_Global_Softness_ev0.22573363431151242
PM7_Chemical_Potential_ev-5.026
PM7_Electronigativity_ev5.026
PM7_Back_Donation_Energy_ev-1.1075
PM7_Electrophilicity_ev2.8510920993227993
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-heptadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,22-21-,27-25-/t41-,42+/m1/s1
AuxInfo1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,14,2,4,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,14,2,4,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;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;10.366,5.0981,0;8,3.4641,0;6.5,.5981,0;-.5,-6.0622,0;10.366,21.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,20.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,19.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,18.0981,0;10.366,9.0981,0;10.366,17.0981,0;10.366,10.0981,0;10.366,16.0981,0;10.366,11.0981,0;10.366,15.0981,0;10.366,12.0981,0;10.366,14.0981,0;10.366,13.0981,0;7.5,-.4019,0;9.5,3.5981,0;9.5,1.5981,0;6.5,-.4019,0;9.5,2.5981,0;5.5,-.4019,0;11.232,4.5981,0;8.5,4.3301,0;5.634,1.0981,0;9.5,-1.4019,0;7.366,1.0981,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;8.5,-.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,21.0981,0;9.866,21.0981,0;10.366,21.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,20.0981,0;10.866,20.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,19.0981,0;10.866,19.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,13.0981,0;9.866,13.0981,0;7.5,-.9019,0;7.5,.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;6.5,-.9019,0;10,2.5981,0;5.25,.0311,0;5.25,-.8349,0;7.366,1.5981,0;10.75,-.8349,0;
DuplicatesChEBI188045_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p0.sdf