CompChem-Database: details for selected entry

ChEBI185995_s0_p0 (100569)

FormulaC42H74NO8P
MW752.02
InChIKeyARYYDBRIVTVIKR-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds125
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.18
logP12.0271
PSA144.19
MR218.911
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-461.07207
PM7_Total_Energy_ev-8885.61037
PM7_Electronic_Energy_ev-107476.21281
PM7_Dipole_Debye2.19741
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.47
PM7_LUMO_Energy_ev-0.627
PM7_COSMO_Area_square_ang777.52
PM7_COSMO_Volue_cubic_ang1047.63
PM7_Electron_Affinity_ev0.627
PM7_Ionization_Energy_ev9.47
PM7_Energy_Gap_ev8.843
PM7_Global_Hardness_ev4.4215
PM7_Global_Softness_ev0.22616759018432658
PM7_Chemical_Potential_ev-5.0485
PM7_Electronigativity_ev5.0485
PM7_Back_Donation_Energy_ev-1.105375
PM7_Electrophilicity_ev2.882206519280787
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,23-21-,28-26-/t40-/m1/s1
AuxInfo1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,18,33,8,31,10,29,20,27,24,25,21,22,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,18,33,8,31,10,29,20,27,24,25,21,22,38,39,40,41,42,11,12,43,44,45,47,46,48,50,51,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s43;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-11.134,15.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-11.134,.7679,0;-11.134,14.7679,0;-7.5,-2.5981,0;-11.134,1.7679,0;-11.134,13.7679,0;-11.134,2.7679,0;-11.134,12.7679,0;-11.134,3.7679,0;-11.134,11.7679,0;-11.134,4.7679,0;-11.134,10.7679,0;-11.134,5.7679,0;-11.134,9.7679,0;-11.134,6.7679,0;-11.134,8.7679,0;-11.134,7.7679,0;-15,1.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,15.7679,0;-11.634,15.7679,0;-11.134,16.2679,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-11.634,14.7679,0;-10.634,14.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,1.7679,0;-11.634,1.7679,0;-11.634,13.7679,0;-10.634,13.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11.634,12.7679,0;-10.634,12.7679,0;-10.634,3.7679,0;-11.634,3.7679,0;-11.634,11.7679,0;-10.634,11.7679,0;-10.634,4.7679,0;-11.634,4.7679,0;-11.634,10.7679,0;-10.634,10.7679,0;-10.634,5.7679,0;-11.634,5.7679,0;-11.634,9.7679,0;-10.634,9.7679,0;-10.634,6.7679,0;-11.634,6.7679,0;-11.634,8.7679,0;-10.634,8.7679,0;-10.634,7.7679,0;-11.634,7.7679,0;-14.5,1.2679,0;-15.5,1.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-15.433,-2.9821,0;
DuplicatesChEBI185995_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185995_s0_p0.sdf