CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195479_s0 (108546)

Formula C₆H₁₆N

MW 102.2

InChIKey HQLZFBUAULNEGP-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 3

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 116.0664

PM7_Total_Energy_ev -1133.33969

PM7_Electronic_Energy_ev -5917.59593

PM7_Dipole_Debye 6.97829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.393

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 167.39

PM7_COSMO_Volue_cubic_ang 163.04

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 15.393

PM7_Energy_Gap_ev 11.658

PM7_Global_Hardness_ev 5.829

PM7_Global_Softness_ev 0.171556013038257

PM7_Chemical_Potential_ev -9.564

PM7_Electronigativity_ev 9.564

PM7_Back_Donation_Energy_ev -1.45725

PM7_Electrophilicity_ev 7.846122490993309

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

SMILES CCCC(CC)[NH3+]

Canonical_SMILES CCC[C@@H](CC)[NH3+]

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

InChI_3D 1S/C6H15N/c1-3-5-6(7)4-2/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;s2;s3;s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,4,0;0,1,0;0,4,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;-.5,1,0;.5,1,0;-.5,4,0;0,4.5,0;.5,2,0;-.5,2,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;

Duplicates ChEBI195479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	HQLZFBUAULNEGP-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	3
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	116.0664
PM7_Total_Energy_ev	-1133.33969
PM7_Electronic_Energy_ev	-5917.59593
PM7_Dipole_Debye	6.97829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.393
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	167.39
PM7_COSMO_Volue_cubic_ang	163.04
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	15.393
PM7_Energy_Gap_ev	11.658
PM7_Global_Hardness_ev	5.829
PM7_Global_Softness_ev	0.171556013038257
PM7_Chemical_Potential_ev	-9.564
PM7_Electronigativity_ev	9.564
PM7_Back_Donation_Energy_ev	-1.45725
PM7_Electrophilicity_ev	7.846122490993309
OPENEYE_Name	[(1~{R})-1-ethylbutyl]ammonium
SMILES	CCCC(CC)[NH3+]
Canonical_SMILES	CCC[C@@H](CC)[NH3+]
InChI	1/C6H15N/c1-3-5-6(7)4-2/h6H,3-5,7H2,1-2H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-3-5-6(7)4-2/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;s2;s3;s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,4,0;0,1,0;0,4,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;-.5,1,0;.5,1,0;-.5,4,0;0,4.5,0;.5,2,0;-.5,2,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;
Duplicates	ChEBI195479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195479_s0.sdf