CompChem-Database: details for selected entry

ChEBI179773_s0_p0 (95717)

FormulaC42H80NO10P
MW790.07
InChIKeyAWCITKTWGQBQMG-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
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
XLogP9.84
logP11.9862
PSA181.49
MR222.579
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-652.11962
PM7_Total_Energy_ev-9560.59612
PM7_Electronic_Energy_ev-123039.01875
PM7_Dipole_Debye4.02284
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.602
PM7_LUMO_Energy_ev-0.556
PM7_COSMO_Area_square_ang750.59
PM7_COSMO_Volue_cubic_ang1088.15
PM7_Electron_Affinity_ev0.556
PM7_Ionization_Energy_ev9.602
PM7_Energy_Gap_ev9.046
PM7_Global_Hardness_ev4.523
PM7_Global_Softness_ev0.22109219544550077
PM7_Chemical_Potential_ev-5.079
PM7_Electronigativity_ev5.079
PM7_Back_Donation_Energy_ev-1.13075
PM7_Electrophilicity_ev2.8516737784656203
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-docos-11-enoyl]oxy-2-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,38-39H,3-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,38-39H,3-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-18-/t38-,39+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,15,9,2,1,8,14,20,36,26,32,34,28,29,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,15,9,2,1,8,14,20,36,26,32,34,28,29,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,48,46,49,47,50,53,52,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s30;s29;s31;s34;s35s36;;;;s5s38;s39s40;s41;d3;d4;d5;;s5;;s3s39;s4s42;s38;s40;d47s49s52s53;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;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:;-.5,-.866,0;-5,8.6603,0;-3.366,11.0263,0;-.5,12.5263,0;4.5,-9.5263,0;-3.366,24.0263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-3.366,12.0263,0;4,-8.6603,0;-3.366,23.0263,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-3.366,13.0263,0;3.5,-7.7942,0;-3.366,22.0263,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-3.366,14.0263,0;3,-6.9282,0;-3.366,21.0263,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-3.366,15.0263,0;2.5,-6.0622,0;-3.366,20.0263,0;-2.5,4.3301,0;2,-5.1962,0;-3.366,16.0263,0;-3.366,19.0263,0;-3.366,17.0263,0;-3.366,18.0263,0;.5,11.5263,0;-3.5,9.5263,0;-1.5,9.5263,0;.5,12.5263,0;-2.5,9.5263,0;.5,13.5263,0;-6,8.6603,0;-4.232,10.5263,0;-1,13.3923,0;1.5,9.5263,0;-1,11.6603,0;.5,8.5263,0;-4.5,9.5263,0;-2.5,10.5263,0;.5,10.5263,0;-.5,9.5263,0;.5,9.5263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-3.866,24.0263,0;-2.866,24.0263,0;-3.366,24.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.866,12.0263,0;-2.866,12.0263,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.866,23.0263,0;-3.866,23.0263,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.866,13.0263,0;-2.866,13.0263,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.866,22.0263,0;-3.866,22.0263,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.866,14.0263,0;-2.866,14.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.866,21.0263,0;-3.866,21.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.866,15.0263,0;-2.866,15.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.866,20.0263,0;-3.866,20.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.866,16.0263,0;-2.866,16.0263,0;-2.866,19.0263,0;-3.866,19.0263,0;-3.866,17.0263,0;-2.866,17.0263,0;-2.866,18.0263,0;-3.866,18.0263,0;1,11.5263,0;0,11.5263,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.5,10.0263,0;-1.5,9.0263,0;1,12.5263,0;-2.5,9.0263,0;.067,13.7763,0;.933,13.7763,0;-1.5,11.6603,0;.933,8.2763,0;
DuplicatesChEBI179773_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179773_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179773_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179773_s0_p0.sdf