CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32616_p7 (10357)

Formula C₆H₁₄N

MW 100.18

InChIKey ZSIQJIWKELUFRJ-RHIXBVLJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

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 1.46

logP 1.693

PSA 16.61

MR 36.5214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.01388

PM7_Total_Energy_ev -1105.9579

PM7_Electronic_Energy_ev -5844.33047

PM7_Dipole_Debye 5.05359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.537

PM7_LUMO_Energy_ev -3.78

PM7_COSMO_Area_square_ang 146.43

PM7_COSMO_Volue_cubic_ang 146.37

PM7_Electron_Affinity_ev 3.78

PM7_Ionization_Energy_ev 15.537

PM7_Energy_Gap_ev 11.757

PM7_Global_Hardness_ev 5.8785

PM7_Global_Softness_ev 0.17011142298205326

PM7_Chemical_Potential_ev -9.6585

PM7_Electronigativity_ev 9.6585

PM7_Back_Donation_Energy_ev -1.469625

PM7_Electrophilicity_ev 7.934560028068385

OPENEYE_Name azepan-1-ium

SMILES C1CCC[NH2+]CC1

Canonical_SMILES C1CCCC[NH2+]C1

InChI 1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2/p+1/fC6H14N/h7H/q+1

InChI_3D 1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:21nCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.2149,2.5887,0;.8379,2.5814,0;

Duplicates ChEBI32616_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.sdf

Formula	C₆H₁₄N
MW	100.18
InChIKey	ZSIQJIWKELUFRJ-RHIXBVLJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
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	1.46
logP	1.693
PSA	16.61
MR	36.5214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.01388
PM7_Total_Energy_ev	-1105.9579
PM7_Electronic_Energy_ev	-5844.33047
PM7_Dipole_Debye	5.05359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.537
PM7_LUMO_Energy_ev	-3.78
PM7_COSMO_Area_square_ang	146.43
PM7_COSMO_Volue_cubic_ang	146.37
PM7_Electron_Affinity_ev	3.78
PM7_Ionization_Energy_ev	15.537
PM7_Energy_Gap_ev	11.757
PM7_Global_Hardness_ev	5.8785
PM7_Global_Softness_ev	0.17011142298205326
PM7_Chemical_Potential_ev	-9.6585
PM7_Electronigativity_ev	9.6585
PM7_Back_Donation_Energy_ev	-1.469625
PM7_Electrophilicity_ev	7.934560028068385
OPENEYE_Name	azepan-1-ium
SMILES	C1CCC[NH2+]CC1
Canonical_SMILES	C1CCCC[NH2+]C1
InChI	1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2/p+1/fC6H14N/h7H/q+1
InChI_3D	1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:21nCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.2149,2.5887,0;.8379,2.5814,0;
Duplicates	ChEBI32616_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p7.sdf