CompChem-Database: details for selected entry

ChEBI178446_s0 (94580)

FormulaC42H82NO8P
MW760.09
InChIKeyWQHUJDDOJBNBFW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.68
logP11.8
PSA118.17
MR220.474
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-515.48475
PM7_Total_Energy_ev-8994.79016
PM7_Electronic_Energy_ev-111222.97215
PM7_Dipole_Debye18.92124
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.134
PM7_LUMO_Energy_ev-0.769
PM7_COSMO_Area_square_ang841.13
PM7_COSMO_Volue_cubic_ang1091.59
PM7_Electron_Affinity_ev0.769
PM7_Ionization_Energy_ev8.134
PM7_Energy_Gap_ev7.365
PM7_Global_Hardness_ev3.6825
PM7_Global_Softness_ev0.27155465037338766
PM7_Chemical_Potential_ev-4.4515
PM7_Electronigativity_ev4.4515
PM7_Back_Donation_Energy_ev-0.920625
PM7_Electrophilicity_ev2.6905434147997283
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-6-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCC)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h25,27,40H,6-24,26,28-39H2,1-5H3
InChI_3D1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h25,27,40H,6-24,26,28-39H2,1-5H3/p+1/b27-25-/t40-/m1/s1
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DuplicatesChEBI178446_s0;ChEBI178447_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178446_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178446_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178446_s0.sdf