CompChem-Database: details for selected entry

ChEBI178454_s0_p0 (94586)

FormulaC42H82NO8P
MW760.09
InChIKeyNQPXPQCQPMEMBK-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain18
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-565.79758
PM7_Total_Energy_ev-8996.56095
PM7_Electronic_Energy_ev-123233.63983
PM7_Dipole_Debye3.97193
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.604
PM7_LUMO_Energy_ev-0.537
PM7_COSMO_Area_square_ang724.87
PM7_COSMO_Volue_cubic_ang1127.65
PM7_Electron_Affinity_ev0.537
PM7_Ionization_Energy_ev9.604
PM7_Energy_Gap_ev9.067
PM7_Global_Hardness_ev4.5335
PM7_Global_Softness_ev0.22058012573067168
PM7_Chemical_Potential_ev-5.0705
PM7_Electronigativity_ev5.0705
PM7_Back_Donation_Energy_ev-1.133375
PM7_Electrophilicity_ev2.835554235138414
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] nonadecanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/b20-18-/t40-/m1/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,7,33,13,31,19,29,25,27,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,7,33,13,31,19,29,25,27,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;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;-4,6.9282,0;-2.366,9.2942,0;-8.5,-.866,0;-2.366,27.2942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-2.366,10.2942,0;-7.5,-.866,0;-2.366,26.2942,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-2.366,11.2942,0;-6.5,-.866,0;-2.366,25.2942,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-2.366,12.2942,0;-5.5,-.866,0;-2.366,24.2942,0;-2,3.4641,0;-4.5,-.866,0;-2.366,13.2942,0;-2.366,23.2942,0;-2.366,14.2942,0;-2.366,22.2942,0;-2.366,15.2942,0;-2.366,21.2942,0;-2.366,16.2942,0;-2.366,20.2942,0;-2.366,17.2942,0;-2.366,19.2942,0;-2.366,18.2942,0;1.5,10.7942,0;1.5,9.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;1.5,11.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.866,27.2942,0;-1.866,27.2942,0;-2.366,27.7942,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;-7.5,-.366,0;-7.5,-1.366,0;-1.866,26.2942,0;-2.866,26.2942,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;-6.5,-.366,0;-6.5,-1.366,0;-1.866,25.2942,0;-2.866,25.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;-5.5,-.366,0;-5.5,-1.366,0;-1.866,24.2942,0;-2.866,24.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-2.866,13.2942,0;-1.866,13.2942,0;-1.866,23.2942,0;-2.866,23.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,22.2942,0;-2.866,22.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.866,18.2942,0;-1.866,18.2942,0;1,10.7942,0;2,10.7942,0;2,9.7942,0;1,9.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,12.0442,0;1.067,12.0442,0;1.933,6.5442,0;
DuplicatesChEBI178454_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178454_s0_p0.sdf