CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195543_s0_p0 (108590)

Formula C₆H₁₅N

MW 101.19

InChIKey WGBBUURBHXLGFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

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 1.97

logP 2.2241

PSA 26.02

MR 33.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.20573

PM7_Total_Energy_ev -1126.36872

PM7_Electronic_Energy_ev -5614.47458

PM7_Dipole_Debye 2.04277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 3.611

PM7_COSMO_Area_square_ang 168.32

PM7_COSMO_Volue_cubic_ang 161.37

PM7_Electron_Affinity_ev -3.611

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 13.124

PM7_Global_Hardness_ev 6.562

PM7_Global_Softness_ev 0.15239256324291375

PM7_Chemical_Potential_ev -2.951

PM7_Electronigativity_ev 2.951

PM7_Back_Donation_Energy_ev -1.6405

PM7_Electrophilicity_ev 0.6635477750685767

OPENEYE_Name (2~{R})-hexan-2-amine

SMILES CCCCC(C)N

Canonical_SMILES CCCC[C@H](N)C

InChI 1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3

InChI_3D 1S/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:22cCCCCCCNHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;0,5,0;0,1,0;0,2,0;0,3,0;0,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,5,0;.5,5,0;0,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;1.25,4.433,0;1.25,3.567,0;

Duplicates ChEBI195543_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.sdf

Formula	C₆H₁₅N
MW	101.19
InChIKey	WGBBUURBHXLGFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
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	1.97
logP	2.2241
PSA	26.02
MR	33.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.20573
PM7_Total_Energy_ev	-1126.36872
PM7_Electronic_Energy_ev	-5614.47458
PM7_Dipole_Debye	2.04277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	3.611
PM7_COSMO_Area_square_ang	168.32
PM7_COSMO_Volue_cubic_ang	161.37
PM7_Electron_Affinity_ev	-3.611
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	13.124
PM7_Global_Hardness_ev	6.562
PM7_Global_Softness_ev	0.15239256324291375
PM7_Chemical_Potential_ev	-2.951
PM7_Electronigativity_ev	2.951
PM7_Back_Donation_Energy_ev	-1.6405
PM7_Electrophilicity_ev	0.6635477750685767
OPENEYE_Name	(2~{R})-hexan-2-amine
SMILES	CCCCC(C)N
Canonical_SMILES	CCCC[C@H](N)C
InChI	1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3
InChI_3D	1S/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:22cCCCCCCNHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;0,5,0;0,1,0;0,2,0;0,3,0;0,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,5,0;.5,5,0;0,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;1.25,4.433,0;1.25,3.567,0;
Duplicates	ChEBI195543_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195543_s0_p0.sdf