CompChem-Database: details for selected entry

ChEBI187607_s0_p0 (102017)

FormulaC43H78NO10P
MW800.06
InChIKeyKDNNJQZLFWDXMG-JZOHUPIHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds132
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
XLogP9.02
logP11.9283
PSA181.49
MR226.438
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-605.76712
PM7_Total_Energy_ev-9654.97209
PM7_Electronic_Energy_ev-124014.22268
PM7_Dipole_Debye5.00732
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.558
PM7_LUMO_Energy_ev-0.677
PM7_COSMO_Area_square_ang779.56
PM7_COSMO_Volue_cubic_ang1105.9
PM7_Electron_Affinity_ev0.677
PM7_Ionization_Energy_ev9.558
PM7_Energy_Gap_ev8.881
PM7_Global_Hardness_ev4.4405
PM7_Global_Softness_ev0.22519986488008106
PM7_Chemical_Potential_ev-5.1175
PM7_Electronigativity_ev5.1175
PM7_Back_Donation_Energy_ev-1.110125
PM7_Electrophilicity_ev2.9488578144353115
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-nonadecanoyloxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,20-18-/t39-,40+/m1/s1
AuxInfo1/1/N:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,40,41,39,43,42,7,8,9,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,40,41,39,43,42,7,8,9,44,45,46,49,47,50,48,51,54,53,52,55/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;s9s39;s40s41;s42;d7;d8;d9;;s9;;s7s40;s8s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s41;s42;s43;s44;s44;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,.634,0;-16.5,3.134,0;-1.5,4.3301,0;-12.634,18.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-12.634,17.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-12.634,16.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-12.634,15.634,0;-7,-1.7321,0;-12.634,4.634,0;-12.634,14.634,0;-12.634,5.634,0;-12.634,13.634,0;-12.634,6.634,0;-12.634,12.634,0;-12.634,7.634,0;-12.634,11.634,0;-12.634,8.634,0;-12.634,10.634,0;-12.634,9.634,0;-16.5,1.134,0;-12.5,-.866,0;-14.5,-.866,0;-16.5,2.134,0;-13.5,-.866,0;-17.5,2.134,0;-11.5,-2.5981,0;-11.768,.134,0;-17.366,3.634,0;-17.5,-.866,0;-15.634,3.634,0;-16.5,-1.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,18.634,0;-13.134,18.634,0;-12.634,19.134,0;-.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;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-13.134,17.634,0;-12.134,17.634,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-13.134,16.634,0;-12.134,16.634,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-13.134,15.634,0;-12.134,15.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-13.134,14.634,0;-12.134,14.634,0;-12.134,5.634,0;-13.134,5.634,0;-13.134,13.634,0;-12.134,13.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,10.634,0;-12.134,10.634,0;-12.134,9.634,0;-13.134,9.634,0;-17,1.134,0;-16,1.134,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-16,2.134,0;-13.5,-1.366,0;-17.75,2.567,0;-17.75,1.701,0;-15.634,4.134,0;-16.933,-2.116,0;
DuplicatesChEBI187607_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187607_s0_p0.sdf