CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195481 (108548)

Formula C₅H₁₄N

MW 88.17

InChIKey QKYWADPCTHTJHQ-BMZATXLMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP -0.1644

PSA 16.61

MR 30.2084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.61477

PM7_Total_Energy_ev -983.18858

PM7_Electronic_Energy_ev -4805.06643

PM7_Dipole_Debye 4.8418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.976

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 149.64

PM7_COSMO_Volue_cubic_ang 143.39

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 15.976

PM7_Energy_Gap_ev 11.921

PM7_Global_Hardness_ev 5.9605

PM7_Global_Softness_ev 0.16777116013757234

PM7_Chemical_Potential_ev -10.0155

PM7_Electronigativity_ev 10.0155

PM7_Back_Donation_Energy_ev -1.490125

PM7_Electrophilicity_ev 8.414582690210553

OPENEYE_Name isobutyl(methyl)ammonium

SMILES CC(C)C[NH2+]C

Canonical_SMILES C[NH2+]CC(C)C

InChI 1/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3/p+1/fC5H14N/h6H/q+1

InChI_3D 1S/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s6;/rC:;-1,1,0;3,1,0;1,1,0;0,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;3.5,1,0;1,.5,0;1,1.5,0;0,1.5,0;2,1.5,0;2,.5,0;

Duplicates ChEBI195481

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	QKYWADPCTHTJHQ-BMZATXLMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	-0.1644
PSA	16.61
MR	30.2084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.61477
PM7_Total_Energy_ev	-983.18858
PM7_Electronic_Energy_ev	-4805.06643
PM7_Dipole_Debye	4.8418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.976
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	149.64
PM7_COSMO_Volue_cubic_ang	143.39
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	15.976
PM7_Energy_Gap_ev	11.921
PM7_Global_Hardness_ev	5.9605
PM7_Global_Softness_ev	0.16777116013757234
PM7_Chemical_Potential_ev	-10.0155
PM7_Electronigativity_ev	10.0155
PM7_Back_Donation_Energy_ev	-1.490125
PM7_Electrophilicity_ev	8.414582690210553
OPENEYE_Name	isobutyl(methyl)ammonium
SMILES	CC(C)C[NH2+]C
Canonical_SMILES	C[NH2+]CC(C)C
InChI	1/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s6;/rC:;-1,1,0;3,1,0;1,1,0;0,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3,.5,0;3,1.5,0;3.5,1,0;1,.5,0;1,1.5,0;0,1.5,0;2,1.5,0;2,.5,0;
Duplicates	ChEBI195481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195481.sdf