Formula | CH6N3 |
MW | 60.08 |
InChIKey | ZRALSGWEFCBTJO-VLFIGRDFNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 10 |
Number_Heavy_Atoms | 4 |
Number_Rings | 0 |
Number_Bonds | 9 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -2.38 |
logP | 0.5531 |
PSA | 78.06 |
MR | 16.8892 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 157.42767 |
PM7_Total_Energy_ev | -755.97825 |
PM7_Electronic_Energy_ev | -2516.69384 |
PM7_Dipole_Debye | 0.00037 |
PM7_Point_Group | D3h |
PM7_HOMO_Energy_ev | -15.85 |
PM7_LUMO_Energy_ev | -4.719 |
PM7_COSMO_Area_square_ang | 95.98 |
PM7_COSMO_Volue_cubic_ang | 77.87 |
PM7_Electron_Affinity_ev | 4.719 |
PM7_Ionization_Energy_ev | 15.85 |
PM7_Energy_Gap_ev | 11.131 |
PM7_Global_Hardness_ev | 5.5655 |
PM7_Global_Softness_ev | 0.1796783757074836 |
PM7_Chemical_Potential_ev | -10.2845 |
PM7_Electronigativity_ev | 10.2845 |
PM7_Back_Donation_Energy_ev | -1.391375 |
PM7_Electrophilicity_ev | 9.50237537058665 |
OPENEYE_Name | diaminomethyleneammonium |
SMILES | C(=[NH2+])(N)N |
Canonical_SMILES | NC(=[NH2])N |
InChI | 1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1 |
InChI_3D | 1S/CH6N3/c2-1(3)4/h2-4H2 |
AuxInfo | 1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:m/rA:10nCN+NNHHHHHH/rB:d1;s1;s1;s2;s3;s3;s4;s4;s2;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0; |
Duplicates | DB00536_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p7.sdf |