CompChem-Database: details for selected entry

DB15995_t0 (12712)

FormulaHNO3
MW63.01
InChIKeyGRYLNZFGIOXLOG-QEZKKOIZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms6
Number_Heavy_Atoms4
Number_Rings0
Number_Bonds5
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP-2.24
logP0.0669
PSA69.89
MR9.368
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-25.57291
PM7_Total_Energy_ev-1081.55887
PM7_Electronic_Energy_ev-2704.76602
PM7_Dipole_Debye1.78991
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-12.237
PM7_LUMO_Energy_ev-0.862
PM7_COSMO_Area_square_ang77.9
PM7_COSMO_Volue_cubic_ang58.37
PM7_Electron_Affinity_ev0.862
PM7_Ionization_Energy_ev12.237
PM7_Energy_Gap_ev11.375
PM7_Global_Hardness_ev5.6875
PM7_Global_Softness_ev0.17582417582417584
PM7_Chemical_Potential_ev-6.5495
PM7_Electronigativity_ev6.5495
PM7_Back_Donation_Energy_ev-1.421875
PM7_Electrophilicity_ev3.7710725494505493
OPENEYE_Namenitric acid
SMILES[N+](=O)([O-])O
Canonical_SMILESO[N](=O)O
InChI1/HNO3/c2-1(3)4/h(H,2,3,4)/f/h2H
InChI_3D1S/H2NO3/c2-1(3)4/h(H2,2,3,4)
AuxInfo1/1/N:1,2,3,4/E:(2,3,4)/F:1,4,2,3/E:(3,4)/CRV:1.5/rA:5nN+O-OOH/rB:s1;d1;s1;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.25,1.299,0;
DuplicatesDB15995_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15995_t0.sdf