CHEMBL100122_p7 (127) |
Formula | C11H13NO2 |
MW | 191.23 |
InChIKey | DYSKIYNLUZTAPM-XWKXFZRBNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 14 |
Number_Rings | 2 |
Number_Bonds | 29 |
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 | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.38 |
logP | 1.4447 |
PSA | 53.91 |
MR | 57.9732 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -7.63555 |
PM7_Total_Energy_ev | -2301.05647 |
PM7_Electronic_Energy_ev | -13573.60404 |
PM7_Dipole_Debye | 11.02002 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.105 |
PM7_LUMO_Energy_ev | -0.085 |
PM7_COSMO_Area_square_ang | 218.51 |
PM7_COSMO_Volue_cubic_ang | 239.03 |
PM7_Electron_Affinity_ev | 0.085 |
PM7_Ionization_Energy_ev | 9.105 |
PM7_Energy_Gap_ev | 9.02 |
PM7_Global_Hardness_ev | 4.51 |
PM7_Global_Softness_ev | 0.22172949002217296 |
PM7_Chemical_Potential_ev | -4.595 |
PM7_Electronigativity_ev | 4.595 |
PM7_Back_Donation_Energy_ev | -1.1275 |
PM7_Electrophilicity_ev | 2.340800997782705 |
OPENEYE_Name | (2~{R})-2-[(2~{S})-aziridin-1-ium-2-yl]-3-phenyl-propanoate |
SMILES | c1ccc(cc1)CC(C(=O)[O-])C2C[NH2+]2 |
Canonical_SMILES | OC(=O)[C@@H]([C@@H]1[NH2+]C1)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/h12H |
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)/p+1/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:m/E:m/rA:27cCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s12;/rC:6.4144,1.9663,0;6.2429,.981,0;5.6507,2.6118,0;5.2981,.6379,0;4.7059,2.2687,0;4.5248,1.28,0;2.9862,-.3426,0;;1,0,0;3.5848,.9387,0;2.6449,.5973,0;.5,.8682,0;2.3429,-1.1082,0;3.9709,-.517,0;6.8844,2.1369,0;6.6262,.6599,0;5.7386,3.1041,0;5.2124,.1453,0;4.324,2.5915,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.7555,.4687,0;3.4142,1.4087,0;2.4742,1.0673,0;.1169,1.1895,0;.8831,1.1895,0; |
Duplicates | CHEMBL100122_p7;CHEMBL318266_p7;CHEMBL318559_p7;CHEMBL321983_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p7.sdf |