CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195511 (108573)

Formula C₅H₁₂N

MW 86.16

InChIKey NISGSNTVMOOSJQ-DXOIOYRENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 1.1

logP 0.1709

PSA 27.64

MR 28.0001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.62565

PM7_Total_Energy_ev -956.15682

PM7_Electronic_Energy_ev -4624.32606

PM7_Dipole_Debye 6.43114

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.459

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 132.93

PM7_COSMO_Volue_cubic_ang 126.13

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 15.459

PM7_Energy_Gap_ev 11.692

PM7_Global_Hardness_ev 5.846

PM7_Global_Softness_ev 0.17105713308244955

PM7_Chemical_Potential_ev -9.613

PM7_Electronigativity_ev 9.613

PM7_Back_Donation_Energy_ev -1.4615

PM7_Electrophilicity_ev 7.90367507697571

OPENEYE_Name cyclopentylammonium

SMILES C1CCC(C1)[NH3+]

Canonical_SMILES [NH3+]C1CCCC1

InChI 1/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2/p+1/fC5H12N/h6H/q+1

InChI_3D 1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCN+HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;

Duplicates ChEBI195511

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.sdf

Formula	C₅H₁₂N
MW	86.16
InChIKey	NISGSNTVMOOSJQ-DXOIOYRENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	1.1
logP	0.1709
PSA	27.64
MR	28.0001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.62565
PM7_Total_Energy_ev	-956.15682
PM7_Electronic_Energy_ev	-4624.32606
PM7_Dipole_Debye	6.43114
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.459
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	132.93
PM7_COSMO_Volue_cubic_ang	126.13
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	15.459
PM7_Energy_Gap_ev	11.692
PM7_Global_Hardness_ev	5.846
PM7_Global_Softness_ev	0.17105713308244955
PM7_Chemical_Potential_ev	-9.613
PM7_Electronigativity_ev	9.613
PM7_Back_Donation_Energy_ev	-1.4615
PM7_Electrophilicity_ev	7.90367507697571
OPENEYE_Name	cyclopentylammonium
SMILES	C1CCC(C1)[NH3+]
Canonical_SMILES	[NH3+]C1CCCC1
InChI	1/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2/p+1/fC5H12N/h6H/q+1
InChI_3D	1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCN+HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;
Duplicates	ChEBI195511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195511.sdf