CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35026_p7 (11431)

Formula C₆H₁₆N

MW 102.2

InChIKey ZMANZCXQSJIPKH-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 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP -0.069

PSA 4.44

MR 35.1097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.17749

PM7_Total_Energy_ev -1133.28165

PM7_Electronic_Energy_ev -6042.92521

PM7_Dipole_Debye 0.16242

PM7_Point_Group C3

PM7_HOMO_Energy_ev -16.716

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 165.24

PM7_COSMO_Volue_cubic_ang 166.16

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 16.716

PM7_Energy_Gap_ev 12.811

PM7_Global_Hardness_ev 6.4055

PM7_Global_Softness_ev 0.1561158379517602

PM7_Chemical_Potential_ev -10.3105

PM7_Electronigativity_ev 10.3105

PM7_Back_Donation_Energy_ev -1.601375

PM7_Electrophilicity_ev 8.29805715791117

OPENEYE_Name triethylammonium

SMILES CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CC)CC

InChI 1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1/fC6H16N/h7H/q+1

InChI_3D 1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/F:m/E:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2,2,0;2,2,0;0,1,0;-1,2,0;1,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,1,0;.5,1,0;-1,2.5,0;-1,1.5,0;1,1.5,0;1,2.5,0;0,2.5,0;

Duplicates ChEBI35026_p7;ChEBI45791;ChEBI51484_m2;ChEBI51639_m2;ChEBI51746_m2;ChEBI51746_m3;ChEBI51746_m4;ChEBI52291_m2;ChEBI52677_m2;ChEBI52677_m3;ChEBI193129_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	ZMANZCXQSJIPKH-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	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	-0.069
PSA	4.44
MR	35.1097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.17749
PM7_Total_Energy_ev	-1133.28165
PM7_Electronic_Energy_ev	-6042.92521
PM7_Dipole_Debye	0.16242
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-16.716
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	165.24
PM7_COSMO_Volue_cubic_ang	166.16
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	16.716
PM7_Energy_Gap_ev	12.811
PM7_Global_Hardness_ev	6.4055
PM7_Global_Softness_ev	0.1561158379517602
PM7_Chemical_Potential_ev	-10.3105
PM7_Electronigativity_ev	10.3105
PM7_Back_Donation_Energy_ev	-1.601375
PM7_Electrophilicity_ev	8.29805715791117
OPENEYE_Name	triethylammonium
SMILES	CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CC)CC
InChI	1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/F:m/E:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-2,2,0;2,2,0;0,1,0;-1,2,0;1,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,1,0;.5,1,0;-1,2.5,0;-1,1.5,0;1,1.5,0;1,2.5,0;0,2.5,0;
Duplicates	ChEBI35026_p7;ChEBI45791;ChEBI51484_m2;ChEBI51639_m2;ChEBI51746_m2;ChEBI51746_m3;ChEBI51746_m4;ChEBI52291_m2;ChEBI52677_m2;ChEBI52677_m3;ChEBI193129_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p7.sdf