ChEBI2659_m1_p0 (736) |
Formula | C2H8N2 |
MW | 60.1 |
InChIKey | PIICEJLVQHRZGT-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 12 |
Number_Heavy_Atoms | 4 |
Number_Rings | 0 |
Number_Bonds | 11 |
Rotat_Bonds | 1 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.33 |
logP | 0.3044 |
PSA | 52.04 |
MR | 17.1428 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 2.95985 |
PM7_Total_Energy_ev | -725.84992 |
PM7_Electronic_Energy_ev | -2548.05165 |
PM7_Dipole_Debye | 0.02084 |
PM7_Point_Group | Ci |
PM7_HOMO_Energy_ev | -9.593 |
PM7_LUMO_Energy_ev | 3.13 |
PM7_COSMO_Area_square_ang | 106.65 |
PM7_COSMO_Volue_cubic_ang | 89.33 |
PM7_Electron_Affinity_ev | -3.13 |
PM7_Ionization_Energy_ev | 9.593 |
PM7_Energy_Gap_ev | 12.723 |
PM7_Global_Hardness_ev | 6.3615 |
PM7_Global_Softness_ev | 0.15719562996148706 |
PM7_Chemical_Potential_ev | -3.2315 |
PM7_Electronigativity_ev | 3.2315 |
PM7_Back_Donation_Energy_ev | -1.590375 |
PM7_Electrophilicity_ev | 0.8207649335848464 |
OPENEYE_Name | ethane-1,2-diamine |
SMILES | C(CN)N |
Canonical_SMILES | NCCN |
InChI | 1/C2H8N2/c3-1-2-4/h1-4H2 |
InChI_3D | 1S/C2H8N2/c3-1-2-4/h1-4H2 |
AuxInfo | 1/0/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; |
Duplicates | ChEBI2659_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 |