DB15985_s0_p7 (12704) |
Formula | C4H9NO3 |
MW | 119.12 |
InChIKey | YQGDEPYYFWUPGO-JSWHHWTPNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 18 |
Number_Heavy_Atoms | 8 |
Number_Rings | 0 |
Number_Bonds | 17 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.33 |
logP | -1.9361 |
PSA | 85.17 |
MR | 28.2407 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -112.72341 |
PM7_Total_Energy_ev | -1684.31385 |
PM7_Electronic_Energy_ev | -7380.75113 |
PM7_Dipole_Debye | 7.49919 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.482 |
PM7_LUMO_Energy_ev | 0.291 |
PM7_COSMO_Area_square_ang | 141.93 |
PM7_COSMO_Volue_cubic_ang | 138.34 |
PM7_Electron_Affinity_ev | -0.291 |
PM7_Ionization_Energy_ev | 9.482 |
PM7_Energy_Gap_ev | 9.773 |
PM7_Global_Hardness_ev | 4.8865 |
PM7_Global_Softness_ev | 0.20464545175483476 |
PM7_Chemical_Potential_ev | -4.5955 |
PM7_Electronigativity_ev | 4.5955 |
PM7_Back_Donation_Energy_ev | -1.221625 |
PM7_Electrophilicity_ev | 2.1609147907500255 |
OPENEYE_Name | (3~{S})-4-azaniumyl-3-hydroxy-butanoate |
SMILES | C(=O)(CC(C[NH3+])O)[O-] |
Canonical_SMILES | O[C@H](C[NH3+])CC(=O)O |
InChI | 1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H |
InChI_3D | 1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m0/s1 |
AuxInfo | 1/1/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; |
Duplicates | DB15985_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 |