CHEMBL100122_p0 (126) |
Formula | C11H13NO2 |
MW | 191.23 |
InChIKey | DYSKIYNLUZTAPM-NDKGDYFDNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 14 |
Number_Rings | 2 |
Number_Bonds | 28 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.75 |
logP | 1.2305 |
PSA | 59.24 |
MR | 57.0105 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -35.52111 |
PM7_Total_Energy_ev | -2302.32817 |
PM7_Electronic_Energy_ev | -13464.76212 |
PM7_Dipole_Debye | 2.43823 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.789 |
PM7_LUMO_Energy_ev | -0.015 |
PM7_COSMO_Area_square_ang | 222.29 |
PM7_COSMO_Volue_cubic_ang | 244.81 |
PM7_Electron_Affinity_ev | 0.015 |
PM7_Ionization_Energy_ev | 9.789 |
PM7_Energy_Gap_ev | 9.774 |
PM7_Global_Hardness_ev | 4.887 |
PM7_Global_Softness_ev | 0.2046245140167792 |
PM7_Chemical_Potential_ev | -4.902 |
PM7_Electronigativity_ev | 4.902 |
PM7_Back_Donation_Energy_ev | -1.22175 |
PM7_Electrophilicity_ev | 2.458523020257827 |
OPENEYE_Name | (2~{R})-2-[(2~{S})-aziridin-2-yl]-3-phenyl-propanoic acid |
SMILES | c1ccc(cc1)CC(C(=O)O)C2CN2 |
Canonical_SMILES | OC(=O)[C@@H]([C@@H]1NC1)Cc1ccccc1 |
InChI | 1/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/f/h13H |
InChI_3D | 1S/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m1/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,10,8,6,11,9,7,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,10,8,6,11,9,7,12,14,13/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s14;/rC:5.7095,1.7103,0;5.538,.725,0;4.9457,2.3558,0;4.5931,.3819,0;4.0009,2.0127,0;3.8198,1.024,0;2.2813,-.5986,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;.5,.8682,0;1.6379,-1.3642,0;3.266,-.773,0;6.1794,1.8809,0;5.9212,.4039,0;5.0336,2.848,0;4.5074,-.1107,0;3.6191,2.3355,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;.5,1.3682,0;3.4366,-1.2429,0; |
Duplicates | CHEMBL100122_p0;CHEMBL318266_p0;CHEMBL318559_p0;CHEMBL321983_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.sdf |