CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04504_p0 (4811)

Formula C₅H₁₀N₂

MW 98.15

InChIKey SEECZTVWJNGUEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.3142

PSA 38.38

MR 33.7534

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.94251

PM7_Total_Energy_ev -1121.38734

PM7_Electronic_Energy_ev -5207.66665

PM7_Dipole_Debye 1.18023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev 0.843

PM7_COSMO_Area_square_ang 138.91

PM7_COSMO_Volue_cubic_ang 133.27

PM7_Electron_Affinity_ev -0.843

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 1.8058613372093024

OPENEYE_Name (3~{R})-2,3,4,5-tetrahydropyridin-3-amine

SMILES C1=NCC(CC1)N

Canonical_SMILES N[C@@H]1CCC=NC1

InChI 1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2

InChI_3D 1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,7,6/rA:17cCCCCCNNHHHHHHHHHH/rB:s1;s2;;s3s4;d1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5912,.7997,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.9122,.4164,0;2.7627,1.2694,0;

Duplicates DB04504_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.sdf

Formula	C₅H₁₀N₂
MW	98.15
InChIKey	SEECZTVWJNGUEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.3142
PSA	38.38
MR	33.7534
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.94251
PM7_Total_Energy_ev	-1121.38734
PM7_Electronic_Energy_ev	-5207.66665
PM7_Dipole_Debye	1.18023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	0.843
PM7_COSMO_Area_square_ang	138.91
PM7_COSMO_Volue_cubic_ang	133.27
PM7_Electron_Affinity_ev	-0.843
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	1.8058613372093024
OPENEYE_Name	(3~{R})-2,3,4,5-tetrahydropyridin-3-amine
SMILES	C1=NCC(CC1)N
Canonical_SMILES	N[C@@H]1CCC=NC1
InChI	1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2
InChI_3D	1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,7,6/rA:17cCCCCCNNHHHHHHHHHH/rB:s1;s2;;s3s4;d1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5912,.7997,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.9122,.4164,0;2.7627,1.2694,0;
Duplicates	DB04504_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p0.sdf