CompChem-Database: details for selected entry

ChEBI178349_s0_p7 (94484)

FormulaC37H72NO8P
MW689.95
InChIKeyQHNWICFFSBJICC-GLAYEKRENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds119
Rotat_Bonds39
Unbranched_Chain15
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.66
logP9.5555
PSA145.81
MR198.029
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-526.62722
PM7_Total_Energy_ev-8246.16383
PM7_Electronic_Energy_ev-102494.24236
PM7_Dipole_Debye6.59577
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.694
PM7_LUMO_Energy_ev0.532
PM7_COSMO_Area_square_ang684.36
PM7_COSMO_Volue_cubic_ang963.84
PM7_Electron_Affinity_ev-0.532
PM7_Ionization_Energy_ev8.694
PM7_Energy_Gap_ev9.226
PM7_Global_Hardness_ev4.613
PM7_Global_Softness_ev0.21677866897897247
PM7_Chemical_Potential_ev-4.081
PM7_Electronigativity_ev4.081
PM7_Back_Donation_Energy_ev-1.15325
PM7_Electrophilicity_ev1.8051767830045524
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-hexadecanoyloxy-3-[(~{Z})-hexadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34,38H2,1-2H3,(H,41,42)/p+1/b15-13-/t35-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,19,23,13,26,7,28,1,30,2,32,8,31,14,29,20,27,24,25,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s21;s22;s23;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;s6;s6;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;s38;s38;s38;/rC:;-.5,-.866,0;-8.5,-.866,0;-10.134,-3.2321,0;-3,5.1962,0;-10.134,-18.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-10.134,-4.2321,0;-2.5,4.3301,0;-10.134,-17.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10.134,-5.2321,0;-2,3.4641,0;-10.134,-16.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-10.134,-6.2321,0;-10.134,-15.2321,0;-4.5,-.866,0;-10.134,-7.2321,0;-10.134,-14.2321,0;-10.134,-8.2321,0;-10.134,-13.2321,0;-10.134,-9.2321,0;-10.134,-12.2321,0;-10.134,-10.2321,0;-10.134,-11.2321,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-10.134,-18.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-4.5,-1.366,0;-4.5,-.366,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-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;
DuplicatesChEBI178349_s0_p7;ChEBI195410_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178349_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178349_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178349_s0_p7.sdf