CompChem-Database: details for selected entry

ChEBI2659_m1_p0 (736)

FormulaC2H8N2
MW60.1
InChIKeyPIICEJLVQHRZGT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms12
Number_Heavy_Atoms4
Number_Rings0
Number_Bonds11
Rotat_Bonds1
Unbranched_Chain4
Chiral_Centers0
ONatoms2
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP-1.33
logP0.3044
PSA52.04
MR17.1428
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol2.95985
PM7_Total_Energy_ev-725.84992
PM7_Electronic_Energy_ev-2548.05165
PM7_Dipole_Debye0.02084
PM7_Point_GroupCi
PM7_HOMO_Energy_ev-9.593
PM7_LUMO_Energy_ev3.13
PM7_COSMO_Area_square_ang106.65
PM7_COSMO_Volue_cubic_ang89.33
PM7_Electron_Affinity_ev-3.13
PM7_Ionization_Energy_ev9.593
PM7_Energy_Gap_ev12.723
PM7_Global_Hardness_ev6.3615
PM7_Global_Softness_ev0.15719562996148706
PM7_Chemical_Potential_ev-3.2315
PM7_Electronigativity_ev3.2315
PM7_Back_Donation_Energy_ev-1.590375
PM7_Electrophilicity_ev0.8207649335848464
OPENEYE_Nameethane-1,2-diamine
SMILESC(CN)N
Canonical_SMILESNCCN
InChI1/C2H8N2/c3-1-2-4/h1-4H2
InChI_3D1S/C2H8N2/c3-1-2-4/h1-4H2
AuxInfo1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:12nCCNNHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0;2.25,-.433,0;
DuplicatesChEBI2659_m1_p0;ChEBI30346_m1_p0;ChEBI30346_m2_p0;ChEBI30347_p0;ChEBI53626_m1_p0;ChEBI81719_m1_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2659_m1_p0.sdf