CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21203_p0 (7295)

Formula C₆H₁₂NO₂

MW 130.17

InChIKey LRQKBLKVPFOOQJ-PGMBKHBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 1.2888

PSA 63.32

MR 35.4352

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.35709

PM7_Total_Energy_ev -1678.19994

PM7_Electronic_Energy_ev -7897.64678

PM7_Dipole_Debye 8.79255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.431

PM7_LUMO_Energy_ev 6.878

PM7_COSMO_Area_square_ang 177.4

PM7_COSMO_Volue_cubic_ang 175.31

PM7_Electron_Affinity_ev -6.878

PM7_Ionization_Energy_ev 4.431

PM7_Energy_Gap_ev 11.309

PM7_Global_Hardness_ev 5.6545

PM7_Global_Softness_ev 0.17685029622424617

PM7_Chemical_Potential_ev 1.2235

PM7_Electronigativity_ev -1.2235

PM7_Back_Donation_Energy_ev -1.413625

PM7_Electrophilicity_ev 0.1323682244230259

OPENEYE_Name (2~{S})-2-aminohexanoate

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)/p-1/fC6H12NO2/q-1

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:m/E:m/rA:21cCCCCCCNO-OHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/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;-.5,.866,0;1,0,0;-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;

Duplicates ChEBI21203_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.sdf

Formula	C₆H₁₂NO₂
MW	130.17
InChIKey	LRQKBLKVPFOOQJ-PGMBKHBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	1.2888
PSA	63.32
MR	35.4352
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.35709
PM7_Total_Energy_ev	-1678.19994
PM7_Electronic_Energy_ev	-7897.64678
PM7_Dipole_Debye	8.79255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.431
PM7_LUMO_Energy_ev	6.878
PM7_COSMO_Area_square_ang	177.4
PM7_COSMO_Volue_cubic_ang	175.31
PM7_Electron_Affinity_ev	-6.878
PM7_Ionization_Energy_ev	4.431
PM7_Energy_Gap_ev	11.309
PM7_Global_Hardness_ev	5.6545
PM7_Global_Softness_ev	0.17685029622424617
PM7_Chemical_Potential_ev	1.2235
PM7_Electronigativity_ev	-1.2235
PM7_Back_Donation_Energy_ev	-1.413625
PM7_Electrophilicity_ev	0.1323682244230259
OPENEYE_Name	(2~{S})-2-aminohexanoate
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)/p-1/fC6H12NO2/q-1
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:m/E:m/rA:21cCCCCCCNO-OHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/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;-.5,.866,0;1,0,0;-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;
Duplicates	ChEBI21203_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21203_p0.sdf