CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05260_m2_t0 (5381)

Formula NO₃

MW 62

InChIKey NHNBFGGVMKEFGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 6

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 5

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 0.0669

PSA 69.89

MR 9.368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.48972

PM7_Total_Energy_ev -1070.65481

PM7_Electronic_Energy_ev -2549.10776

PM7_Dipole_Debye 0.00097

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -5.248

PM7_LUMO_Energy_ev 6.77

PM7_COSMO_Area_square_ang 75.8

PM7_COSMO_Volue_cubic_ang 56.14

PM7_Electron_Affinity_ev -6.77

PM7_Ionization_Energy_ev 5.248

PM7_Energy_Gap_ev 12.018

PM7_Global_Hardness_ev 6.009

PM7_Global_Softness_ev 0.16641704110500916

PM7_Chemical_Potential_ev 0.761

PM7_Electronigativity_ev -0.761

PM7_Back_Donation_Energy_ev -1.50225

PM7_Electrophilicity_ev 0.048187801630887005

OPENEYE_Name nitrate

SMILES [N+](=O)([O-])[O-]

Canonical_SMILES O[N](=O)O

InChI 1/NO3/c2-1(3)4/q-1

InChI_3D 1S/H2NO3/c2-1(3)4/h(H2,2,3,4)

AuxInfo 1/0/N:1,2,3,4/E:(2,3,4)/CRV:1.5,3-1/rA:4nN+O-O-O/rB:s1;s1;d1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;

Duplicates DB05260_m2_t0;DB05260_m3_t0;DB05260_m4_t0;DB11080_m2_t0;DB11090_m2_t0;DB13209_m1_t0;DB13209_m2_t0;DB13209_m3_t0;DB13209_m4_t0;DB14049_t0;DB14527_m2_t0;DB14527_m3_t0;DB14527_m4_t0;DB15952_m1_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.sdf

Formula	NO₃
MW	62
InChIKey	NHNBFGGVMKEFGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	6
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	5
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	0.0669
PSA	69.89
MR	9.368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.48972
PM7_Total_Energy_ev	-1070.65481
PM7_Electronic_Energy_ev	-2549.10776
PM7_Dipole_Debye	0.00097
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-5.248
PM7_LUMO_Energy_ev	6.77
PM7_COSMO_Area_square_ang	75.8
PM7_COSMO_Volue_cubic_ang	56.14
PM7_Electron_Affinity_ev	-6.77
PM7_Ionization_Energy_ev	5.248
PM7_Energy_Gap_ev	12.018
PM7_Global_Hardness_ev	6.009
PM7_Global_Softness_ev	0.16641704110500916
PM7_Chemical_Potential_ev	0.761
PM7_Electronigativity_ev	-0.761
PM7_Back_Donation_Energy_ev	-1.50225
PM7_Electrophilicity_ev	0.048187801630887005
OPENEYE_Name	nitrate
SMILES	[N+](=O)([O-])[O-]
Canonical_SMILES	O[N](=O)O
InChI	1/NO3/c2-1(3)4/q-1
InChI_3D	1S/H2NO3/c2-1(3)4/h(H2,2,3,4)
AuxInfo	1/0/N:1,2,3,4/E:(2,3,4)/CRV:1.5,3-1/rA:4nN+O-O-O/rB:s1;s1;d1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;
Duplicates	DB05260_m2_t0;DB05260_m3_t0;DB05260_m4_t0;DB11080_m2_t0;DB11090_m2_t0;DB13209_m1_t0;DB13209_m2_t0;DB13209_m3_t0;DB13209_m4_t0;DB14049_t0;DB14527_m2_t0;DB14527_m3_t0;DB14527_m4_t0;DB15952_m1_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05260_m2_t0.sdf