CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183992_s0_p0 (98729)

Formula C₆H₁₂N₂

MW 112.17

InChIKey GGDLOMFAKKVDPT-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.9094

PSA 38.38

MR 38.5604

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.47225

PM7_Total_Energy_ev -1271.74737

PM7_Electronic_Energy_ev -6426.82768

PM7_Dipole_Debye 3.12259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev 1.706

PM7_COSMO_Area_square_ang 156.94

PM7_COSMO_Volue_cubic_ang 153.62

PM7_Electron_Affinity_ev -1.706

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 10.476

PM7_Global_Hardness_ev 5.238

PM7_Global_Softness_ev 0.19091256204658266

PM7_Chemical_Potential_ev -3.532

PM7_Electronigativity_ev 3.532

PM7_Back_Donation_Energy_ev -1.3095

PM7_Electrophilicity_ev 1.1908193967163039

OPENEYE_Name (4~{R})-4-methyl-2,3,4,5-tetrahydropyridin-6-amine

SMILES C1(=NCCC(C1)C)N

Canonical_SMILES C[C@@H]1CCN=C(C1)N

InChI 1/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/t5-/m1/s1

AuxInfo 1/1/N:6,3,4,2,5,1,8,7/F:m/rA:20cCCCCCCNNHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s8;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI183992_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.sdf

Formula	C₆H₁₂N₂
MW	112.17
InChIKey	GGDLOMFAKKVDPT-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.9094
PSA	38.38
MR	38.5604
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.47225
PM7_Total_Energy_ev	-1271.74737
PM7_Electronic_Energy_ev	-6426.82768
PM7_Dipole_Debye	3.12259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	1.706
PM7_COSMO_Area_square_ang	156.94
PM7_COSMO_Volue_cubic_ang	153.62
PM7_Electron_Affinity_ev	-1.706
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	10.476
PM7_Global_Hardness_ev	5.238
PM7_Global_Softness_ev	0.19091256204658266
PM7_Chemical_Potential_ev	-3.532
PM7_Electronigativity_ev	3.532
PM7_Back_Donation_Energy_ev	-1.3095
PM7_Electrophilicity_ev	1.1908193967163039
OPENEYE_Name	(4~{R})-4-methyl-2,3,4,5-tetrahydropyridin-6-amine
SMILES	C1(=NCCC(C1)C)N
Canonical_SMILES	C[C@@H]1CCN=C(C1)N
InChI	1/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/t5-/m1/s1
AuxInfo	1/1/N:6,3,4,2,5,1,8,7/F:m/rA:20cCCCCCCNNHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s8;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI183992_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p0.sdf