CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1010_s0_p0 (240)

Formula C₆H₁₀NO₃

MW 144.15

InChIKey KSIJECNNZVKMJG-BMGGKSOTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP 0.4678

PSA 80.39

MR 35.6352

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.9546

PM7_Total_Energy_ev -1946.55449

PM7_Electronic_Energy_ev -8983.33928

PM7_Dipole_Debye 8.29964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.64

PM7_LUMO_Energy_ev 3.579

PM7_COSMO_Area_square_ang 180.97

PM7_COSMO_Volue_cubic_ang 179.36

PM7_Electron_Affinity_ev -3.579

PM7_Ionization_Energy_ev 4.64

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -0.5305

PM7_Electronigativity_ev 0.5305

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 0.03424142231415014

OPENEYE_Name (2~{S})-2-amino-5-oxo-hexanoate

SMILES C(=O)(C)CCC(C(=O)[O-])N

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

InChI 1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1/fC6H10NO3/q-1

InChI_3D 1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCNO-OOHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-.634,3.0981,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-.634,3.5981,0;-.201,2.8481,0;

Duplicates ChEBI1010_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.sdf

Formula	C₆H₁₀NO₃
MW	144.15
InChIKey	KSIJECNNZVKMJG-BMGGKSOTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	0.4678
PSA	80.39
MR	35.6352
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.9546
PM7_Total_Energy_ev	-1946.55449
PM7_Electronic_Energy_ev	-8983.33928
PM7_Dipole_Debye	8.29964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.64
PM7_LUMO_Energy_ev	3.579
PM7_COSMO_Area_square_ang	180.97
PM7_COSMO_Volue_cubic_ang	179.36
PM7_Electron_Affinity_ev	-3.579
PM7_Ionization_Energy_ev	4.64
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-0.5305
PM7_Electronigativity_ev	0.5305
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	0.03424142231415014
OPENEYE_Name	(2~{S})-2-amino-5-oxo-hexanoate
SMILES	C(=O)(C)CCC(C(=O)[O-])N
Canonical_SMILES	CC(=O)CC[C@@H](C(=O)O)N
InChI	1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1/fC6H10NO3/q-1
InChI_3D	1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCNO-OOHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-.634,3.0981,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-.634,3.5981,0;-.201,2.8481,0;
Duplicates	ChEBI1010_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p0.sdf