CompChem-Database: details for selected entry

ChEBI2659_m1_p7 (737)

FormulaC2H9N2
MW61.11
InChIKeyPIICEJLVQHRZGT-LUJXRTBWNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms13
Number_Heavy_Atoms4
Number_Rings0
Number_Bonds12
Rotat_Bonds1
Unbranched_Chain4
Chiral_Centers0
ONatoms2
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors5
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP-1.33
logP-1.1127
PSA53.66
MR18.4005
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol155.57239
PM7_Total_Energy_ev-732.55817
PM7_Electronic_Energy_ev-2705.13815
PM7_Dipole_Debye7.64173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.723
PM7_LUMO_Energy_ev-4.276
PM7_COSMO_Area_square_ang109.6
PM7_COSMO_Volue_cubic_ang92.17
PM7_Electron_Affinity_ev4.276
PM7_Ionization_Energy_ev13.723
PM7_Energy_Gap_ev9.447
PM7_Global_Hardness_ev4.7235
PM7_Global_Softness_ev0.2117074203450831
PM7_Chemical_Potential_ev-8.9995
PM7_Electronigativity_ev8.9995
PM7_Back_Donation_Energy_ev-1.180875
PM7_Electrophilicity_ev8.57319786704774
OPENEYE_Name2-aminoethylammonium
SMILESC(C[NH3+])N
Canonical_SMILESNCC[NH3+]
InChI1/C2H8N2/c3-1-2-4/h1-4H2/p+1/fC2H9N2/h3H/q+1
InChI_3D1S/C2H8N2/c3-1-2-4/h1-4H2/p+1
AuxInfo1/1/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;
DuplicatesChEBI2659_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