CompChem-Database: details for selected entry

ChEBI178466_s0_p0 (94605)

FormulaC42H82NO8P
MW760.09
InChIKeyJKXFBHWSAMMVLH-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain20
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-562.20243
PM7_Total_Energy_ev-8996.67977
PM7_Electronic_Energy_ev-109768.64996
PM7_Dipole_Debye5.1387
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.609
PM7_LUMO_Energy_ev-0.423
PM7_COSMO_Area_square_ang805.53
PM7_COSMO_Volue_cubic_ang1078.26
PM7_Electron_Affinity_ev0.423
PM7_Ionization_Energy_ev9.609
PM7_Energy_Gap_ev9.186
PM7_Global_Hardness_ev4.593
PM7_Global_Softness_ev0.21772262138036141
PM7_Chemical_Potential_ev-5.016
PM7_Electronigativity_ev5.016
PM7_Back_Donation_Energy_ev-1.14825
PM7_Electrophilicity_ev2.7389784454604835
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] henicosanoate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OCCN)O
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h14,16,40H,3-13,15,17-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h14,16,40H,3-13,15,17-39,43H2,1-2H3,(H,46,47)/b16-14-/t40-/m1/s1
AuxInfo1/1/N:6,5,12,11,18,17,23,19,26,13,28,7,30,1,32,2,34,36,37,35,33,8,31,29,14,27,20,25,24,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:6,5,12,11,18,17,23,19,26,13,28,7,30,1,32,2,34,36,37,35,33,8,31,29,14,27,20,25,24,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;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;-10.866,.768,0;-8.5,-.866,0;-3,5.1962,0;-10.866,20.768,0;-.5,.866,0;-1.5,-.866,0;-10.866,1.768,0;-7.5,-.866,0;-2.5,4.3301,0;-10.866,19.768,0;-1,1.7321,0;-2.5,-.866,0;-10.866,2.768,0;-6.5,-.866,0;-2,3.4641,0;-10.866,18.768,0;-1.5,2.5981,0;-3.5,-.866,0;-10.866,3.768,0;-5.5,-.866,0;-10.866,17.768,0;-4.5,-.866,0;-10.866,4.768,0;-10.866,16.768,0;-10.866,5.768,0;-10.866,15.768,0;-10.866,6.768,0;-10.866,14.768,0;-10.866,7.768,0;-10.866,13.768,0;-10.866,8.768,0;-10.866,12.768,0;-10.866,9.768,0;-10.866,11.768,0;-10.866,10.768,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.366,20.768,0;-10.366,20.768,0;-10.866,21.268,0;-.933,.616,0;-.067,1.116,0;-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;-2.933,4.0801,0;-2.067,4.5801,0;-10.366,19.768,0;-11.366,19.768,0;-.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;-2.433,3.2141,0;-1.567,3.7141,0;-10.366,18.768,0;-11.366,18.768,0;-1.067,2.8481,0;-1.933,2.3481,0;-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;-10.366,17.768,0;-11.366,17.768,0;-4.5,-1.366,0;-4.5,-.366,0;-11.366,4.768,0;-10.366,4.768,0;-10.366,16.768,0;-11.366,16.768,0;-11.366,5.768,0;-10.366,5.768,0;-10.366,15.768,0;-11.366,15.768,0;-11.366,6.768,0;-10.366,6.768,0;-10.366,14.768,0;-11.366,14.768,0;-11.366,7.768,0;-10.366,7.768,0;-10.366,13.768,0;-11.366,13.768,0;-11.366,8.768,0;-10.366,8.768,0;-10.366,12.768,0;-11.366,12.768,0;-11.366,9.768,0;-10.366,9.768,0;-10.366,11.768,0;-11.366,11.768,0;-11.366,10.768,0;-10.366,10.768,0;-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;
DuplicatesChEBI178466_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178466_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178466_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178466_s0_p0.sdf