CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183153 (98006)

Formula C₆H₁₆N

MW 102.2

InChIKey GSBKRFGXEJLVMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.1026

PSA 0

MR 33.3304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.01198

PM7_Total_Energy_ev -1132.90945

PM7_Electronic_Energy_ev -6076.46463

PM7_Dipole_Debye 3.38997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.736

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 164.08

PM7_COSMO_Volue_cubic_ang 165.88

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 15.736

PM7_Energy_Gap_ev 11.538

PM7_Global_Hardness_ev 5.769

PM7_Global_Softness_ev 0.17334026694401108

PM7_Chemical_Potential_ev -9.967

PM7_Electronigativity_ev 9.967

PM7_Back_Donation_Energy_ev -1.44225

PM7_Electrophilicity_ev 8.609905442884383

OPENEYE_Name trimethyl(propyl)ammonium

SMILES CCC[N+](C)(C)C

Canonical_SMILES CCC[N+](C)(C)C

InChI 1/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1

InChI_3D 1S/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3,4)/CRV:7+1/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;4,0,0;3,-1,0;3,1,0;1,0,0;2,0,0;3,0,0;0,-.5,0;0,.5,0;-.5,0,0;4,.5,0;4,-.5,0;4.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;

Duplicates ChEBI183153

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	GSBKRFGXEJLVMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.1026
PSA	0
MR	33.3304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.01198
PM7_Total_Energy_ev	-1132.90945
PM7_Electronic_Energy_ev	-6076.46463
PM7_Dipole_Debye	3.38997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.736
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	164.08
PM7_COSMO_Volue_cubic_ang	165.88
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	15.736
PM7_Energy_Gap_ev	11.538
PM7_Global_Hardness_ev	5.769
PM7_Global_Softness_ev	0.17334026694401108
PM7_Chemical_Potential_ev	-9.967
PM7_Electronigativity_ev	9.967
PM7_Back_Donation_Energy_ev	-1.44225
PM7_Electrophilicity_ev	8.609905442884383
OPENEYE_Name	trimethyl(propyl)ammonium
SMILES	CCC[N+](C)(C)C
Canonical_SMILES	CCC[N+](C)(C)C
InChI	1/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1
InChI_3D	1S/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3,4)/CRV:7+1/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;4,0,0;3,-1,0;3,1,0;1,0,0;2,0,0;3,0,0;0,-.5,0;0,.5,0;-.5,0,0;4,.5,0;4,-.5,0;4.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;
Duplicates	ChEBI183153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183153.sdf