CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195475_s0 (108545)

Formula C₆H₁₆N

MW 102.2

InChIKey WGBBUURBHXLGFM-JGBQSJEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 0.807

PSA 27.64

MR 34.9211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.39736

PM7_Total_Energy_ev -1133.37734

PM7_Electronic_Energy_ev -5839.66724

PM7_Dipole_Debye 8.90123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.664

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 169.6

PM7_COSMO_Volue_cubic_ang 163.09

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 14.664

PM7_Energy_Gap_ev 10.903

PM7_Global_Hardness_ev 5.4515

PM7_Global_Softness_ev 0.1834357516279923

PM7_Chemical_Potential_ev -9.2125

PM7_Electronigativity_ev 9.2125

PM7_Back_Donation_Energy_ev -1.362875

PM7_Electrophilicity_ev 7.784110451251949

OPENEYE_Name [(1~{R})-1-methylpentyl]ammonium

SMILES CCCCC(C)[NH3+]

Canonical_SMILES CCCC[C@H]([NH3+])C

InChI 1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/p+1/fC6H16N/h7H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:23cCCCCCCN+HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-3,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,1.5,0;-3.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-2,2.5,0;-2.5,1,0;-1.5,1,0;-2,.5,0;

Duplicates ChEBI195475_s0;ChEBI195543_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	WGBBUURBHXLGFM-JGBQSJEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	0.807
PSA	27.64
MR	34.9211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.39736
PM7_Total_Energy_ev	-1133.37734
PM7_Electronic_Energy_ev	-5839.66724
PM7_Dipole_Debye	8.90123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.664
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	169.6
PM7_COSMO_Volue_cubic_ang	163.09
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	14.664
PM7_Energy_Gap_ev	10.903
PM7_Global_Hardness_ev	5.4515
PM7_Global_Softness_ev	0.1834357516279923
PM7_Chemical_Potential_ev	-9.2125
PM7_Electronigativity_ev	9.2125
PM7_Back_Donation_Energy_ev	-1.362875
PM7_Electrophilicity_ev	7.784110451251949
OPENEYE_Name	[(1~{R})-1-methylpentyl]ammonium
SMILES	CCCCC(C)[NH3+]
Canonical_SMILES	CCCC[C@H]([NH3+])C
InChI	1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:23cCCCCCCN+HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-3,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,1.5,0;-3.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-2,2.5,0;-2.5,1,0;-1.5,1,0;-2,.5,0;
Duplicates	ChEBI195475_s0;ChEBI195543_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195475_s0.sdf