CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32396_p0 (10283)

Formula C₆H₁₂NO₂

MW 130.17

InChIKey SLXKOJJOQWFEFD-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 6

Unbranched_Chain 6

Chiral_Centers 0

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 0.67

logP 1.2904

PSA 63.32

MR 35.4352

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.00669

PM7_Total_Energy_ev -1678.07909

PM7_Electronic_Energy_ev -7554.97345

PM7_Dipole_Debye 14.13821

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.37

PM7_LUMO_Energy_ev 5.679

PM7_COSMO_Area_square_ang 182.73

PM7_COSMO_Volue_cubic_ang 174

PM7_Electron_Affinity_ev -5.679

PM7_Ionization_Energy_ev 4.37

PM7_Energy_Gap_ev 10.049

PM7_Global_Hardness_ev 5.0245

PM7_Global_Softness_ev 0.19902477858493384

PM7_Chemical_Potential_ev 0.6545

PM7_Electronigativity_ev -0.6545

PM7_Back_Donation_Energy_ev -1.256125

PM7_Electrophilicity_ev 0.042628147079311375

OPENEYE_Name 6-aminohexanoate

SMILES C(=O)(CCCCCN)[O-]

Canonical_SMILES NCCCCCC(=O)O

InChI 1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1/fC6H12NO2/q-1

InChI_3D 1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

AuxInfo 1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:21nCCCCCCNO-OHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;-3.5,-5.1962,0;

Duplicates ChEBI32396_p0;ChEBI78395_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.sdf

Formula	C₆H₁₂NO₂
MW	130.17
InChIKey	SLXKOJJOQWFEFD-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	6
Unbranched_Chain	6
Chiral_Centers	0
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	0.67
logP	1.2904
PSA	63.32
MR	35.4352
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.00669
PM7_Total_Energy_ev	-1678.07909
PM7_Electronic_Energy_ev	-7554.97345
PM7_Dipole_Debye	14.13821
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.37
PM7_LUMO_Energy_ev	5.679
PM7_COSMO_Area_square_ang	182.73
PM7_COSMO_Volue_cubic_ang	174
PM7_Electron_Affinity_ev	-5.679
PM7_Ionization_Energy_ev	4.37
PM7_Energy_Gap_ev	10.049
PM7_Global_Hardness_ev	5.0245
PM7_Global_Softness_ev	0.19902477858493384
PM7_Chemical_Potential_ev	0.6545
PM7_Electronigativity_ev	-0.6545
PM7_Back_Donation_Energy_ev	-1.256125
PM7_Electrophilicity_ev	0.042628147079311375
OPENEYE_Name	6-aminohexanoate
SMILES	C(=O)(CCCCCN)[O-]
Canonical_SMILES	NCCCCCC(=O)O
InChI	1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1/fC6H12NO2/q-1
InChI_3D	1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
AuxInfo	1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:21nCCCCCCNO-OHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-5.6292,0;-3.5,-5.1962,0;
Duplicates	ChEBI32396_p0;ChEBI78395_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32396_p0.sdf