CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18347_p0 (6975)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey LRQKBLKVPFOOQJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP 1.2888

PSA 63.32

MR 35.4352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.50037

PM7_Total_Energy_ev -1690.15307

PM7_Electronic_Energy_ev -8146.37364

PM7_Dipole_Debye 1.52519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.325

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 179.98

PM7_COSMO_Volue_cubic_ang 177.64

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 10.325

PM7_Energy_Gap_ev 10.759

PM7_Global_Hardness_ev 5.3795

PM7_Global_Softness_ev 0.18589088205223533

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.344875

PM7_Electrophilicity_ev 2.2732568314899155

OPENEYE_Name (2~{S})-2-aminohexanoic acid

SMILES C(=O)(C(CCCC)N)O

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

InChI 1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI18347_p0;ChEBI36405_s0_p0;ChEBI42101_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	LRQKBLKVPFOOQJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	1.2888
PSA	63.32
MR	35.4352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.50037
PM7_Total_Energy_ev	-1690.15307
PM7_Electronic_Energy_ev	-8146.37364
PM7_Dipole_Debye	1.52519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.325
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	179.98
PM7_COSMO_Volue_cubic_ang	177.64
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	10.325
PM7_Energy_Gap_ev	10.759
PM7_Global_Hardness_ev	5.3795
PM7_Global_Softness_ev	0.18589088205223533
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.344875
PM7_Electrophilicity_ev	2.2732568314899155
OPENEYE_Name	(2~{S})-2-aminohexanoic acid
SMILES	C(=O)(C(CCCC)N)O
Canonical_SMILES	CCCC[C@@H](C(=O)O)N
InChI	1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI18347_p0;ChEBI36405_s0_p0;ChEBI42101_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18347_p0.sdf