CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32616_p0 (10356)

Formula C₆H₁₃N

MW 99.18

InChIKey ZSIQJIWKELUFRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.4788

PSA 12.03

MR 35.5587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.309

PM7_Total_Energy_ev -1098.63149

PM7_Electronic_Energy_ev -5604.54098

PM7_Dipole_Debye 1.7453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 3.435

PM7_COSMO_Area_square_ang 145.16

PM7_COSMO_Volue_cubic_ang 143.62

PM7_Electron_Affinity_ev -3.435

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 12.381

PM7_Global_Hardness_ev 6.1905

PM7_Global_Softness_ev 0.161537840239076

PM7_Chemical_Potential_ev -2.7555

PM7_Electronigativity_ev 2.7555

PM7_Back_Donation_Energy_ev -1.547625

PM7_Electrophilicity_ev 0.6132606614974557

OPENEYE_Name azepane

SMILES C1CCCNCC1

Canonical_SMILES C1CCCCNC1

InChI 1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCNHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;.5277,2.694,0;

Duplicates ChEBI32616_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.sdf

Formula	C₆H₁₃N
MW	99.18
InChIKey	ZSIQJIWKELUFRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.4788
PSA	12.03
MR	35.5587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.309
PM7_Total_Energy_ev	-1098.63149
PM7_Electronic_Energy_ev	-5604.54098
PM7_Dipole_Debye	1.7453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	3.435
PM7_COSMO_Area_square_ang	145.16
PM7_COSMO_Volue_cubic_ang	143.62
PM7_Electron_Affinity_ev	-3.435
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	12.381
PM7_Global_Hardness_ev	6.1905
PM7_Global_Softness_ev	0.161537840239076
PM7_Chemical_Potential_ev	-2.7555
PM7_Electronigativity_ev	2.7555
PM7_Back_Donation_Energy_ev	-1.547625
PM7_Electrophilicity_ev	0.6132606614974557
OPENEYE_Name	azepane
SMILES	C1CCCNCC1
Canonical_SMILES	C1CCCCNC1
InChI	1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
InChI_3D	1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCNHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;.5277,2.694,0;
Duplicates	ChEBI32616_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32616_p0.sdf