CompChem-Database: details for selected entry

DB00536_p7 (568)

FormulaCH6N3
MW60.08
InChIKeyZRALSGWEFCBTJO-VLFIGRDFNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms10
Number_Heavy_Atoms4
Number_Rings0
Number_Bonds9
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors6
OpenEye_HB_Acceptors0
Lipinski_HB_Donors3
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP-2.38
logP0.5531
PSA78.06
MR16.8892
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol157.42767
PM7_Total_Energy_ev-755.97825
PM7_Electronic_Energy_ev-2516.69384
PM7_Dipole_Debye0.00037
PM7_Point_GroupD3h
PM7_HOMO_Energy_ev-15.85
PM7_LUMO_Energy_ev-4.719
PM7_COSMO_Area_square_ang95.98
PM7_COSMO_Volue_cubic_ang77.87
PM7_Electron_Affinity_ev4.719
PM7_Ionization_Energy_ev15.85
PM7_Energy_Gap_ev11.131
PM7_Global_Hardness_ev5.5655
PM7_Global_Softness_ev0.1796783757074836
PM7_Chemical_Potential_ev-10.2845
PM7_Electronigativity_ev10.2845
PM7_Back_Donation_Energy_ev-1.391375
PM7_Electrophilicity_ev9.50237537058665
OPENEYE_Namediaminomethyleneammonium
SMILESC(=[NH2+])(N)N
Canonical_SMILESNC(=[NH2])N
InChI1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1
InChI_3D1S/CH6N3/c2-1(3)4/h2-4H2
AuxInfo1/1/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;
DuplicatesDB00536_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