CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04874_m5_p7 (5230)

Formula H₃N

MW 17.03

InChIKey QGZKDVFQNNGYKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 4

Number_Heavy_Atoms 1

Number_Rings 0

Number_Bonds 3

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.3239

PSA 3.24

MR 4.7271

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.35853

PM7_Total_Energy_ev -226.7138

PM7_Electronic_Energy_ev -412.21843

PM7_Dipole_Debye 2.45826

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev 4.518

PM7_COSMO_Area_square_ang 47.87

PM7_COSMO_Volue_cubic_ang 30.06

PM7_Electron_Affinity_ev -4.518

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 15.019

PM7_Global_Hardness_ev 7.5095

PM7_Global_Softness_ev 0.13316465809974032

PM7_Chemical_Potential_ev -2.9915

PM7_Electronigativity_ev 2.9915

PM7_Back_Donation_Energy_ev -1.877375

PM7_Electrophilicity_ev 0.5958500732405619

OPENEYE_Name ammonia

SMILES N

Canonical_SMILES N

InChI 1/H3N/h1H3

InChI_3D 1S/H3N/h1H3

AuxInfo 1/0/N:1/rA:4nNHHH/rB:s1;s1;s1;/rC:;.5,0,0;-.25,-.433,0;-.25,.433,0;

Duplicates DB04874_m5_p7;DB04996_m7_p7;DB06767_m2_p7;DB06768_m2_p7;DB08858_m3_p7;DB08858_m4_p7;DB09326_p7;DB09501_m1_p7;DB11128_m1_p7;DB11128_m2_p7;DB11128_m3_p7;DB11128_m4_p7;DB11128_m5_p7;DB11128_m6_p7;DB11525_m2_p7;DB13344_m1_p7;DB15925_m2_p7;DB15926_m2_p7;DB15926_m3_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.sdf

Formula	H₃N
MW	17.03
InChIKey	QGZKDVFQNNGYKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	4
Number_Heavy_Atoms	1
Number_Rings	0
Number_Bonds	3
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.3239
PSA	3.24
MR	4.7271
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.35853
PM7_Total_Energy_ev	-226.7138
PM7_Electronic_Energy_ev	-412.21843
PM7_Dipole_Debye	2.45826
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	4.518
PM7_COSMO_Area_square_ang	47.87
PM7_COSMO_Volue_cubic_ang	30.06
PM7_Electron_Affinity_ev	-4.518
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	15.019
PM7_Global_Hardness_ev	7.5095
PM7_Global_Softness_ev	0.13316465809974032
PM7_Chemical_Potential_ev	-2.9915
PM7_Electronigativity_ev	2.9915
PM7_Back_Donation_Energy_ev	-1.877375
PM7_Electrophilicity_ev	0.5958500732405619
OPENEYE_Name	ammonia
SMILES	N
Canonical_SMILES	N
InChI	1/H3N/h1H3
InChI_3D	1S/H3N/h1H3
AuxInfo	1/0/N:1/rA:4nNHHH/rB:s1;s1;s1;/rC:;.5,0,0;-.25,-.433,0;-.25,.433,0;
Duplicates	DB04874_m5_p7;DB04996_m7_p7;DB06767_m2_p7;DB06768_m2_p7;DB08858_m3_p7;DB08858_m4_p7;DB09326_p7;DB09501_m1_p7;DB11128_m1_p7;DB11128_m2_p7;DB11128_m3_p7;DB11128_m4_p7;DB11128_m5_p7;DB11128_m6_p7;DB11525_m2_p7;DB13344_m1_p7;DB15925_m2_p7;DB15926_m2_p7;DB15926_m3_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p7.sdf