CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06637_p0 (5974)

Formula C₅H₆N₂

MW 94.12

InChIKey NUKYPUAOHBNCPY-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 1.245

PSA 38.91

MR 28.6414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.94212

PM7_Total_Energy_ev -1067.34558

PM7_Electronic_Energy_ev -4400.10412

PM7_Dipole_Debye 4.3327

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 129.16

PM7_COSMO_Volue_cubic_ang 118.6

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.3053698151611837

OPENEYE_Name pyridin-4-amine

SMILES c1cnccc1N

Canonical_SMILES Nc1ccncc1

InChI 1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

AuxInfo 1/1/N:1,2,3,4,5,7,6/E:(1,2)(3,4)/F:m/E:m/rA:13nCCCCCNNHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates DB06637_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.sdf

Formula	C₅H₆N₂
MW	94.12
InChIKey	NUKYPUAOHBNCPY-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	1.245
PSA	38.91
MR	28.6414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.94212
PM7_Total_Energy_ev	-1067.34558
PM7_Electronic_Energy_ev	-4400.10412
PM7_Dipole_Debye	4.3327
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	129.16
PM7_COSMO_Volue_cubic_ang	118.6
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.3053698151611837
OPENEYE_Name	pyridin-4-amine
SMILES	c1cnccc1N
Canonical_SMILES	Nc1ccncc1
InChI	1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
AuxInfo	1/1/N:1,2,3,4,5,7,6/E:(1,2)(3,4)/F:m/E:m/rA:13nCCCCCNNHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	DB06637_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p0.sdf