CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17166_p7 (6192)

Formula C₅H₁₆N₂

MW 104.19

InChIKey RMIVMBYMDISYFZ-DZNOEFFKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP -1.7983

PSA 44.25

MR 34.1735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.62183

PM7_Total_Energy_ev -1186.79065

PM7_Electronic_Energy_ev -5927.63061

PM7_Dipole_Debye 4.91748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -19.823

PM7_LUMO_Energy_ev -6.951

PM7_COSMO_Area_square_ang 173.62

PM7_COSMO_Volue_cubic_ang 162.37

PM7_Electron_Affinity_ev 6.951

PM7_Ionization_Energy_ev 19.823

PM7_Energy_Gap_ev 12.872

PM7_Global_Hardness_ev 6.436

PM7_Global_Softness_ev 0.15537600994406464

PM7_Chemical_Potential_ev -13.387

PM7_Electronigativity_ev 13.387

PM7_Back_Donation_Energy_ev -1.609

PM7_Electrophilicity_ev 13.922604801118707

OPENEYE_Name 4-azaniumylbutyl(methyl)ammonium

SMILES C[NH2+]CCCC[NH3+]

Canonical_SMILES C[NH2+]CCCC[NH3+]

InChI 1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2/fC5H16N2/h6-7H/q+2

InChI_3D 1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:23nCCCCCN+N+HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;s7;/rC:;0,4,0;0,3,0;-1,4,0;0,2,0;-2,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,4.5,0;.5,4,0;.5,3,0;-.5,3,0;-1,3.5,0;-1,4.5,0;.5,2,0;-.5,2,0;-2,3.5,0;-2,4.5,0;-.5,1,0;-2.5,4,0;.5,1,0;

Duplicates ChEBI17166_p7;ChEBI58039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.sdf

Formula	C₅H₁₆N₂
MW	104.19
InChIKey	RMIVMBYMDISYFZ-DZNOEFFKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	-1.7983
PSA	44.25
MR	34.1735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.62183
PM7_Total_Energy_ev	-1186.79065
PM7_Electronic_Energy_ev	-5927.63061
PM7_Dipole_Debye	4.91748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-19.823
PM7_LUMO_Energy_ev	-6.951
PM7_COSMO_Area_square_ang	173.62
PM7_COSMO_Volue_cubic_ang	162.37
PM7_Electron_Affinity_ev	6.951
PM7_Ionization_Energy_ev	19.823
PM7_Energy_Gap_ev	12.872
PM7_Global_Hardness_ev	6.436
PM7_Global_Softness_ev	0.15537600994406464
PM7_Chemical_Potential_ev	-13.387
PM7_Electronigativity_ev	13.387
PM7_Back_Donation_Energy_ev	-1.609
PM7_Electrophilicity_ev	13.922604801118707
OPENEYE_Name	4-azaniumylbutyl(methyl)ammonium
SMILES	C[NH2+]CCCC[NH3+]
Canonical_SMILES	C[NH2+]CCCC[NH3+]
InChI	1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2/fC5H16N2/h6-7H/q+2
InChI_3D	1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:23nCCCCCN+N+HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;s7;/rC:;0,4,0;0,3,0;-1,4,0;0,2,0;-2,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,4.5,0;.5,4,0;.5,3,0;-.5,3,0;-1,3.5,0;-1,4.5,0;.5,2,0;-.5,2,0;-2,3.5,0;-2,4.5,0;-.5,1,0;-2.5,4,0;.5,1,0;
Duplicates	ChEBI17166_p7;ChEBI58039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17166_p7.sdf