CompChem-Database: details for selected entry

ChEBI178521_s0_p7 (94650)

FormulaC40H76NO8P
MW730.02
InChIKeyNTYJEMKAEOZSIT-KTSXDLBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds126
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.08
logP10.5018
PSA145.81
MR211.976
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-507.37478
PM7_Total_Energy_ev-8668.19454
PM7_Electronic_Energy_ev-103574.28255
PM7_Dipole_Debye13.84026
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.067
PM7_LUMO_Energy_ev0.742
PM7_COSMO_Area_square_ang771.45
PM7_COSMO_Volue_cubic_ang1081.23
PM7_Electron_Affinity_ev-0.742
PM7_Ionization_Energy_ev9.067
PM7_Energy_Gap_ev9.809
PM7_Global_Hardness_ev4.9045
PM7_Global_Softness_ev0.20389438270975635
PM7_Chemical_Potential_ev-4.1625
PM7_Electronigativity_ev4.1625
PM7_Back_Donation_Energy_ev-1.226125
PM7_Electrophilicity_ev1.7663784534611071
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCC
InChI1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,38H,3-11,13,15-16,19-37,41H2,1-2H3,(H,44,45)/f/h41H
InChI_3D1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,38H,3-11,13,15-16,19-37,41H2,1-2H3,(H,44,45)/p+1/b14-12-,18-17-/t38-/m1/s1
AuxInfo1/1/N:8,7,16,15,24,23,30,17,32,9,26,1,19,2,11,10,3,4,12,20,27,18,33,25,35,31,34,28,29,21,22,13,14,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s21;s22;s24;s25s28;s26s30;s27;s29;s33s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;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;s41;s41;s41;/rC:;-.5,-.866,0;-11,-13.7321,0;-10.134,-13.2321,0;-8.5,-.866,0;-10.134,-3.2321,0;-2.5,4.3301,0;-11,-21.7321,0;-.5,.866,0;-1.5,-.866,0;-11,-14.7321,0;-10.134,-12.2321,0;-7.5,-.866,0;-10.134,-4.2321,0;-2,3.4641,0;-11,-20.7321,0;-1,1.7321,0;-2.5,-.866,0;-11,-15.7321,0;-10.134,-11.2321,0;-6.5,-.866,0;-10.134,-5.2321,0;-1.5,2.5981,0;-11,-19.7321,0;-3.5,-.866,0;-11,-16.7321,0;-10.134,-10.2321,0;-5.5,-.866,0;-10.134,-6.2321,0;-11,-18.7321,0;-4.5,-.866,0;-11,-17.7321,0;-10.134,-9.2321,0;-10.134,-7.2321,0;-10.134,-8.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-9.2679,-2.7321,0;-14,-2.7321,0;-14,-.7321,0;-9,-1.7321,0;-11,-2.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-11.433,-13.4821,0;-9.701,-13.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-10.5,-21.7321,0;-11.5,-21.7321,0;-11,-22.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.5,-14.7321,0;-11.5,-14.7321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-11.5,-20.7321,0;-10.5,-20.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-3.5,-1.366,0;-3.5,-.366,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-11.5,-18.7321,0;-10.5,-18.7321,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
DuplicatesChEBI178521_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178521_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178521_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178521_s0_p7.sdf