CompChem-Database: details for selected entry

DB15985_s0_p7 (12704)

FormulaC4H9NO3
MW119.12
InChIKeyYQGDEPYYFWUPGO-JSWHHWTPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms18
Number_Heavy_Atoms8
Number_Rings0
Number_Bonds17
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP-1.33
logP-1.9361
PSA85.17
MR28.2407
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-112.72341
PM7_Total_Energy_ev-1684.31385
PM7_Electronic_Energy_ev-7380.75113
PM7_Dipole_Debye7.49919
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.482
PM7_LUMO_Energy_ev0.291
PM7_COSMO_Area_square_ang141.93
PM7_COSMO_Volue_cubic_ang138.34
PM7_Electron_Affinity_ev-0.291
PM7_Ionization_Energy_ev9.482
PM7_Energy_Gap_ev9.773
PM7_Global_Hardness_ev4.8865
PM7_Global_Softness_ev0.20464545175483476
PM7_Chemical_Potential_ev-4.5955
PM7_Electronigativity_ev4.5955
PM7_Back_Donation_Energy_ev-1.221625
PM7_Electrophilicity_ev2.1609147907500255
OPENEYE_Name(3~{S})-4-azaniumyl-3-hydroxy-butanoate
SMILESC(=O)(CC(C[NH3+])O)[O-]
Canonical_SMILESO[C@H](C[NH3+])CC(=O)O
InChI1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H
InChI_3D1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:s1;;s2s3;s3;d1;s1;s4;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.866,-.7321,0;-2.25,-3.8971,0;
DuplicatesDB15985_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15985_s0_p7.sdf