CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02107_p0 (2363)

Formula C₆H₁₅N

MW 101.19

InChIKey UNBMPKNTYKDYCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.08

PSA 26.02

MR 33.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.69311

PM7_Total_Energy_ev -1126.37731

PM7_Electronic_Energy_ev -5776.1147

PM7_Dipole_Debye 2.19873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 3.548

PM7_COSMO_Area_square_ang 162.39

PM7_COSMO_Volue_cubic_ang 162.11

PM7_Electron_Affinity_ev -3.548

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 13.052

PM7_Global_Hardness_ev 6.526

PM7_Global_Softness_ev 0.15323322096230463

PM7_Chemical_Potential_ev -2.978

PM7_Electronigativity_ev 2.978

PM7_Back_Donation_Energy_ev -1.6315

PM7_Electrophilicity_ev 0.6794731841863316

OPENEYE_Name (2~{R})-4-methylpentan-2-amine

SMILES CC(C)CC(C)N

Canonical_SMILES CC(C[C@H](N)C)C

InChI 1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3

InChI_3D 1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:22cCCCCCCNHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;-1,1,0;3,1,0;1,1,0;0,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;3.5,1,0;1,.5,0;1,1.5,0;0,1.5,0;2,.5,0;2.433,2.25,0;1.567,2.25,0;

Duplicates DB02107_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.sdf

Formula	C₆H₁₅N
MW	101.19
InChIKey	UNBMPKNTYKDYCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.08
PSA	26.02
MR	33.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.69311
PM7_Total_Energy_ev	-1126.37731
PM7_Electronic_Energy_ev	-5776.1147
PM7_Dipole_Debye	2.19873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	3.548
PM7_COSMO_Area_square_ang	162.39
PM7_COSMO_Volue_cubic_ang	162.11
PM7_Electron_Affinity_ev	-3.548
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	13.052
PM7_Global_Hardness_ev	6.526
PM7_Global_Softness_ev	0.15323322096230463
PM7_Chemical_Potential_ev	-2.978
PM7_Electronigativity_ev	2.978
PM7_Back_Donation_Energy_ev	-1.6315
PM7_Electrophilicity_ev	0.6794731841863316
OPENEYE_Name	(2~{R})-4-methylpentan-2-amine
SMILES	CC(C)CC(C)N
Canonical_SMILES	CC(C[C@H](N)C)C
InChI	1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
InChI_3D	1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:22cCCCCCCNHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;/rC:;-1,1,0;3,1,0;1,1,0;0,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;3.5,1,0;1,.5,0;1,1.5,0;0,1.5,0;2,.5,0;2.433,2.25,0;1.567,2.25,0;
Duplicates	DB02107_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p0.sdf