ChEBI2659_m1_p7 (737) |
Formula | C2H9N2 |
MW | 61.11 |
InChIKey | PIICEJLVQHRZGT-LUJXRTBWNA-O |
Entry_Date | 2023-11-01 |
Net_Charge | 1 |
Number_Atoms | 13 |
Number_Heavy_Atoms | 4 |
Number_Rings | 0 |
Number_Bonds | 12 |
Rotat_Bonds | 1 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.33 |
logP | -1.1127 |
PSA | 53.66 |
MR | 18.4005 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 155.57239 |
PM7_Total_Energy_ev | -732.55817 |
PM7_Electronic_Energy_ev | -2705.13815 |
PM7_Dipole_Debye | 7.64173 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.723 |
PM7_LUMO_Energy_ev | -4.276 |
PM7_COSMO_Area_square_ang | 109.6 |
PM7_COSMO_Volue_cubic_ang | 92.17 |
PM7_Electron_Affinity_ev | 4.276 |
PM7_Ionization_Energy_ev | 13.723 |
PM7_Energy_Gap_ev | 9.447 |
PM7_Global_Hardness_ev | 4.7235 |
PM7_Global_Softness_ev | 0.2117074203450831 |
PM7_Chemical_Potential_ev | -8.9995 |
PM7_Electronigativity_ev | 8.9995 |
PM7_Back_Donation_Energy_ev | -1.180875 |
PM7_Electrophilicity_ev | 8.57319786704774 |
OPENEYE_Name | 2-aminoethylammonium |
SMILES | C(C[NH3+])N |
Canonical_SMILES | NCC[NH3+] |
InChI | 1/C2H8N2/c3-1-2-4/h1-4H2/p+1/fC2H9N2/h3H/q+1 |
InChI_3D | 1S/C2H8N2/c3-1-2-4/h1-4H2/p+1 |
AuxInfo | 1/1/N:1,2,3,4/E:(1,2)(3,4)/F:2,1,4,3/rA:13nCCNN+HHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1.25,-.433,0;-1.25,.433,0;1.5,-1,0;.5,-1,0;1,-1.5,0; |
Duplicates | ChEBI2659_m1_p7;ChEBI30346_m1_p7;ChEBI30346_m2_p7;ChEBI30347_p7;ChEBI53626_m1_p7;ChEBI81719_m1_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p7.sdf |