CompChem-Database: details for selected entry

ChEBI178465_s0_p0 (94603)

FormulaC42H82NO8P
MW760.09
InChIKeyPLMXNBGLJJIEKV-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.79
logP12.9231
PSA144.19
MR220.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-560.60048
PM7_Total_Energy_ev-8996.70271
PM7_Electronic_Energy_ev-105130.05612
PM7_Dipole_Debye3.24079
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.593
PM7_LUMO_Energy_ev-0.457
PM7_COSMO_Area_square_ang831.43
PM7_COSMO_Volue_cubic_ang1087.89
PM7_Electron_Affinity_ev0.457
PM7_Ionization_Energy_ev9.593
PM7_Energy_Gap_ev9.136
PM7_Global_Hardness_ev4.568
PM7_Global_Softness_ev0.21891418563922943
PM7_Chemical_Potential_ev-5.025
PM7_Electronigativity_ev5.025
PM7_Back_Donation_Energy_ev-1.142
PM7_Electrophilicity_ev2.7638600043782837
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxy-propyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI1/C42H82NO8P/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/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H82NO8P/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/h17,19,40H,3-16,18,20-39,43H2,1-2H3,(H,46,47)/b19-17-/t40-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,26,33,30,31,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,26,33,30,31,27,28,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s27;s28;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,-3.2321,0;-4,6.9282,0;-12.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,-4.2321,0;-3.5,6.0622,0;-12.134,-18.2321,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,-5.2321,0;-3,5.1962,0;-12.134,-17.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,-6.2321,0;-2.5,4.3301,0;-12.134,-16.2321,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,-7.2321,0;-12.134,-15.2321,0;-5.5,-.866,0;-12.134,-8.2321,0;-12.134,-14.2321,0;-12.134,-9.2321,0;-12.134,-13.2321,0;-12.134,-10.2321,0;-12.134,-12.2321,0;-12.134,-11.2321,0;-16,-4.7321,0;-16,-3.7321,0;-12,-1.7321,0;-14,-1.7321,0;-13,-1.7321,0;-16,-5.7321,0;-11,0,0;-11.2679,-2.7321,0;-17,-1.7321,0;-16,-.7321,0;-11,-1.7321,0;-13,-2.7321,0;-16,-2.7321,0;-15,-1.7321,0;-16,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.634,-19.2321,0;-12.634,-19.2321,0;-12.134,-19.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-.366,0;-9.5,-1.366,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.634,-18.2321,0;-11.634,-18.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.634,-17.2321,0;-11.634,-17.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.634,-16.2321,0;-11.634,-16.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-12.634,-15.2321,0;-11.634,-15.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,-8.2321,0;-12.634,-8.2321,0;-12.634,-14.2321,0;-11.634,-14.2321,0;-11.634,-9.2321,0;-12.634,-9.2321,0;-12.634,-13.2321,0;-11.634,-13.2321,0;-11.634,-10.2321,0;-12.634,-10.2321,0;-12.634,-12.2321,0;-11.634,-12.2321,0;-11.634,-11.2321,0;-12.634,-11.2321,0;-15.5,-4.7321,0;-16.5,-4.7321,0;-16.5,-3.7321,0;-15.5,-3.7321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-13,-1.2321,0;-15.567,-5.9821,0;-16.433,-5.9821,0;-16.433,-.4821,0;
DuplicatesChEBI178465_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178465_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178465_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178465_s0_p0.sdf