CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06637_p7 (5975)

Formula C₅H₇N₂

MW 95.12

InChIKey NUKYPUAOHBNCPY-HCXDYFGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.6641

PSA 40.16

MR 29.5361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.29928

PM7_Total_Energy_ev -1074.36684

PM7_Electronic_Energy_ev -4598.5655

PM7_Dipole_Debye 1.29835

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -13.923

PM7_LUMO_Energy_ev -5.209

PM7_COSMO_Area_square_ang 131.33

PM7_COSMO_Volue_cubic_ang 120.83

PM7_Electron_Affinity_ev 5.209

PM7_Ionization_Energy_ev 13.923

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -9.566

PM7_Electronigativity_ev 9.566

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 10.501303190268533

OPENEYE_Name pyridin-1-ium-4-amine

SMILES c1c[nH+]ccc1N

Canonical_SMILES Nc1cc[nH+]cc1

InChI 1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1/fC5H7N2/h7H,6H2/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,7,6/E:(1,2)(3,4)/F:m/E:m/rA:14nCCCCCN+NHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s1;s2;s3;s4;s7;s7;s6;/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;0,2.5104,0;

Duplicates DB06637_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.sdf

Formula	C₅H₇N₂
MW	95.12
InChIKey	NUKYPUAOHBNCPY-HCXDYFGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.6641
PSA	40.16
MR	29.5361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.29928
PM7_Total_Energy_ev	-1074.36684
PM7_Electronic_Energy_ev	-4598.5655
PM7_Dipole_Debye	1.29835
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-13.923
PM7_LUMO_Energy_ev	-5.209
PM7_COSMO_Area_square_ang	131.33
PM7_COSMO_Volue_cubic_ang	120.83
PM7_Electron_Affinity_ev	5.209
PM7_Ionization_Energy_ev	13.923
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-9.566
PM7_Electronigativity_ev	9.566
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	10.501303190268533
OPENEYE_Name	pyridin-1-ium-4-amine
SMILES	c1c[nH+]ccc1N
Canonical_SMILES	Nc1cc[nH+]cc1
InChI	1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1/fC5H7N2/h7H,6H2/q+1
InChI_3D	1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6/E:(1,2)(3,4)/F:m/E:m/rA:14nCCCCCN+NHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s1;s2;s3;s4;s7;s7;s6;/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;0,2.5104,0;
Duplicates	DB06637_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06637_p7.sdf