CompChem-Database: details for selected entry

ChEBI191371_s0 (105200)

FormulaC48H87NO10P
MW869.19
InChIKeySQVLTCNSUAJVHJ-ZGQBYCCNNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms149
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds148
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.54
logP12.4617
PSA183.11
MR251.73
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-676.01084
PM7_Total_Energy_ev-10393.33727
PM7_Electronic_Energy_ev-144668.66859
PM7_Dipole_Debye28.29869
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.229
PM7_LUMO_Energy_ev1.964
PM7_COSMO_Area_square_ang820.14
PM7_COSMO_Volue_cubic_ang1246.77
PM7_Electron_Affinity_ev-1.964
PM7_Ionization_Energy_ev6.229
PM7_Energy_Gap_ev8.193
PM7_Global_Hardness_ev4.0965
PM7_Global_Softness_ev0.24411082631514708
PM7_Chemical_Potential_ev-2.1325
PM7_Electronigativity_ev2.1325
PM7_Back_Donation_Energy_ev-1.024125
PM7_Electrophilicity_ev0.5550538569510558
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H87NO10P/h49H/q-1
InChI_3D1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b8-6-,14-12-,25-18-/t44-,45+/m1/s1
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DuplicatesChEBI191371_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191371_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191371_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191371_s0.sdf