CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194466_p0 (107682)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey KDXKERNSBIXSRK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -0.4892

PSA 90.96

MR 39.4003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.27618

PM7_Total_Energy_ev -1889.05339

PM7_Electronic_Energy_ev -10238.47831

PM7_Dipole_Debye 8.16636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev 1.085

PM7_COSMO_Area_square_ang 173.53

PM7_COSMO_Volue_cubic_ang 182.29

PM7_Electron_Affinity_ev -1.085

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 10.024

PM7_Global_Hardness_ev 5.012

PM7_Global_Softness_ev 0.19952114924181963

PM7_Chemical_Potential_ev -3.927

PM7_Electronigativity_ev 3.927

PM7_Back_Donation_Energy_ev -1.253

PM7_Electrophilicity_ev 1.5384406424581005

OPENEYE_Name (2~{S})-2-amino-6-azaniumyl-hexanoate

SMILES C(=O)(C(CCCC[NH3+])N)[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)N

InChI 1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h7H

InChI_3D 1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:24cCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;

Duplicates ChEBI194466_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	KDXKERNSBIXSRK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-0.4892
PSA	90.96
MR	39.4003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.27618
PM7_Total_Energy_ev	-1889.05339
PM7_Electronic_Energy_ev	-10238.47831
PM7_Dipole_Debye	8.16636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	1.085
PM7_COSMO_Area_square_ang	173.53
PM7_COSMO_Volue_cubic_ang	182.29
PM7_Electron_Affinity_ev	-1.085
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	10.024
PM7_Global_Hardness_ev	5.012
PM7_Global_Softness_ev	0.19952114924181963
PM7_Chemical_Potential_ev	-3.927
PM7_Electronigativity_ev	3.927
PM7_Back_Donation_Energy_ev	-1.253
PM7_Electrophilicity_ev	1.5384406424581005
OPENEYE_Name	(2~{S})-2-amino-6-azaniumyl-hexanoate
SMILES	C(=O)(C(CCCC[NH3+])N)[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)N
InChI	1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:24cCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;-.5,.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;
Duplicates	ChEBI194466_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194466_p0.sdf