CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104897 (5084)

Formula C₅H₁₄N

MW 88.17

InChIKey YOMFVLRTMZWACQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

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 0.99

logP 0.7125

PSA 0

MR 28.5234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.44791

PM7_Total_Energy_ev -982.93914

PM7_Electronic_Energy_ev -4934.59641

PM7_Dipole_Debye 1.37437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.871

PM7_LUMO_Energy_ev -4.244

PM7_COSMO_Area_square_ang 144.25

PM7_COSMO_Volue_cubic_ang 144.38

PM7_Electron_Affinity_ev 4.244

PM7_Ionization_Energy_ev 16.871

PM7_Energy_Gap_ev 12.627

PM7_Global_Hardness_ev 6.3135

PM7_Global_Softness_ev 0.15839074998020117

PM7_Chemical_Potential_ev -10.5575

PM7_Electronigativity_ev 10.5575

PM7_Back_Donation_Energy_ev -1.578375

PM7_Electrophilicity_ev 8.827180347667696

OPENEYE_Name ethyl(trimethyl)ammonium

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

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

InChI 1/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1

InChI_3D 1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3,4)/CRV:6+1/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;3,0,0;2,-1,0;2,1,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1,.5,0;1,-.5,0;

Duplicates CHEMBL104897

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	YOMFVLRTMZWACQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
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	0.99
logP	0.7125
PSA	0
MR	28.5234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.44791
PM7_Total_Energy_ev	-982.93914
PM7_Electronic_Energy_ev	-4934.59641
PM7_Dipole_Debye	1.37437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.871
PM7_LUMO_Energy_ev	-4.244
PM7_COSMO_Area_square_ang	144.25
PM7_COSMO_Volue_cubic_ang	144.38
PM7_Electron_Affinity_ev	4.244
PM7_Ionization_Energy_ev	16.871
PM7_Energy_Gap_ev	12.627
PM7_Global_Hardness_ev	6.3135
PM7_Global_Softness_ev	0.15839074998020117
PM7_Chemical_Potential_ev	-10.5575
PM7_Electronigativity_ev	10.5575
PM7_Back_Donation_Energy_ev	-1.578375
PM7_Electrophilicity_ev	8.827180347667696
OPENEYE_Name	ethyl(trimethyl)ammonium
SMILES	CC[N+](C)(C)C
Canonical_SMILES	CC[N+](C)(C)C
InChI	1/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1
InChI_3D	1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3,4)/CRV:6+1/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;3,0,0;2,-1,0;2,1,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1,.5,0;1,-.5,0;
Duplicates	CHEMBL104897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104897.sdf