CompChem-Database: details for selected entry

ChEBI178635_s0_p0 (94744)

FormulaC42H78NO10P
MW788.05
InChIKeyOGFKDRNMLDZKNZ-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds131
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.18
logP11.7622
PSA181.49
MR222.105
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-623.98261
PM7_Total_Energy_ev-9532.96053
PM7_Electronic_Energy_ev-115745.99987
PM7_Dipole_Debye3.18452
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.632
PM7_LUMO_Energy_ev-0.558
PM7_COSMO_Area_square_ang804.62
PM7_COSMO_Volue_cubic_ang1080.55
PM7_Electron_Affinity_ev0.558
PM7_Ionization_Energy_ev9.632
PM7_Energy_Gap_ev9.074
PM7_Global_Hardness_ev4.537
PM7_Global_Softness_ev0.22040996253030637
PM7_Chemical_Potential_ev-5.095
PM7_Electronigativity_ev5.095
PM7_Back_Donation_Energy_ev-1.13425
PM7_Electrophilicity_ev2.8608138637866434
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-nonadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,18-16-/t38-,39+/m1/s1
AuxInfo1/1/N:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,36,4,37,35,12,33,18,31,22,29,26,27,23,24,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:9,8,16,15,21,17,25,11,28,3,30,1,32,10,34,2,36,4,37,35,12,33,18,31,22,29,26,27,23,24,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,48,46,49,47,50,53,52,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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;s42;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;12,-1.2679,0;1.5,-4.3301,0;9.134,-17.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1,-3.4641,0;9.134,-16.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;9.134,-15.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-14.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-13.7679,0;9.134,-4.7679,0;9.134,-12.7679,0;9.134,-5.7679,0;9.134,-11.7679,0;9.134,-6.7679,0;9.134,-10.7679,0;9.134,-7.7679,0;9.134,-9.7679,0;9.134,-8.7679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;13,-1.2679,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;11.5,-2.134,0;14,1.7321,0;11.5,-.4019,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.634,-17.7679,0;9.634,-17.7679,0;9.134,-18.2679,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-16.7679,0;8.634,-16.7679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;9.634,-15.7679,0;8.634,-15.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-14.7679,0;8.634,-14.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-13.7679,0;8.634,-13.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-12.7679,0;8.634,-12.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-11.7679,0;8.634,-11.7679,0;8.634,-6.7679,0;9.634,-6.7679,0;9.634,-10.7679,0;8.634,-10.7679,0;8.634,-7.7679,0;9.634,-7.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;8.634,-8.7679,0;9.634,-8.7679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;13.5,-1.2679,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;11,-.4019,0;13.433,2.9821,0;
DuplicatesChEBI178635_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178635_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178635_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178635_s0_p0.sdf