CompChem-Database: details for selected entry

ChEBI178348_s0_p0 (94483)

FormulaC37H72NO8P
MW689.95
InChIKeyXOIOXNRWNRHGSK-KTSXDLBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds118
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.32
logP10.9726
PSA144.19
MR196.772
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-529.9029
PM7_Total_Energy_ev-8246.92515
PM7_Electronic_Energy_ev-86028.81195
PM7_Dipole_Debye2.94852
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.722
PM7_LUMO_Energy_ev-0.553
PM7_COSMO_Area_square_ang797.3
PM7_COSMO_Volue_cubic_ang955.91
PM7_Electron_Affinity_ev0.553
PM7_Ionization_Energy_ev9.722
PM7_Energy_Gap_ev9.169
PM7_Global_Hardness_ev4.5845
PM7_Global_Softness_ev0.2181262951248773
PM7_Chemical_Potential_ev-5.1375
PM7_Electronigativity_ev5.1375
PM7_Back_Donation_Energy_ev-1.146125
PM7_Electrophilicity_ev2.878602492092922
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI1/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34,38H2,1-2H3,(H,41,42)/b12-10-/t35-/m1/s1
AuxInfo1/1/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,32,31,29,14,27,25,18,23,22,19,20,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:6,5,12,11,17,13,21,7,24,1,26,2,28,8,30,32,31,29,14,27,25,18,23,22,19,20,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;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;s42;/rC:;-.5,-.866,0;-10.866,.768,0;-8.5,-.866,0;-2,3.4641,0;-10.866,17.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-1.5,2.5981,0;-10.866,16.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-10.866,15.768,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,14.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,13.768,0;-10.866,5.768,0;-10.866,12.768,0;-10.866,6.768,0;-10.866,11.768,0;-10.866,7.768,0;-10.866,10.768,0;-10.866,8.768,0;-10.866,9.768,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-11.366,17.768,0;-10.366,17.768,0;-10.866,18.268,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.366,16.768,0;-11.366,16.768,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-10.366,15.768,0;-11.366,15.768,0;-3.5,-1.366,0;-3.5,-.366,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-10.366,14.768,0;-11.366,14.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,13.768,0;-11.366,13.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,10.768,0;-11.366,10.768,0;-11.366,8.768,0;-10.366,8.768,0;-10.366,9.768,0;-11.366,9.768,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
DuplicatesChEBI178348_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178348_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178348_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178348_s0_p0.sdf