CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17572_p0 (6472)

Formula C₅H₈NO₃

MW 130.12

InChIKey BWHGMFYTDQEALD-OFOZTEQYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

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 -0.75

logP 0.0793

PSA 80.39

MR 30.8282

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.29753

PM7_Total_Energy_ev -1796.15217

PM7_Electronic_Energy_ev -7475.19492

PM7_Dipole_Debye 10.76986

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.636

PM7_LUMO_Energy_ev 4.465

PM7_COSMO_Area_square_ang 166.15

PM7_COSMO_Volue_cubic_ang 157.99

PM7_Electron_Affinity_ev -4.465

PM7_Ionization_Energy_ev 4.636

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -0.0855

PM7_Electronigativity_ev 0.0855

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 0.0008032359081419625

OPENEYE_Name 5-amino-2-oxo-pentanoate

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

Canonical_SMILES NCCCC(=O)C(=O)O

InChI 1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1

InChI_3D 1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

AuxInfo 1/1/N:4,3,5,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:s1;s1;s3;s4;s5;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.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;-1.75,3.8971,0;-2.5,3.4641,0;

Duplicates ChEBI17572_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.sdf

Formula	C₅H₈NO₃
MW	130.12
InChIKey	BWHGMFYTDQEALD-OFOZTEQYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
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	-0.75
logP	0.0793
PSA	80.39
MR	30.8282
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.29753
PM7_Total_Energy_ev	-1796.15217
PM7_Electronic_Energy_ev	-7475.19492
PM7_Dipole_Debye	10.76986
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.636
PM7_LUMO_Energy_ev	4.465
PM7_COSMO_Area_square_ang	166.15
PM7_COSMO_Volue_cubic_ang	157.99
PM7_Electron_Affinity_ev	-4.465
PM7_Ionization_Energy_ev	4.636
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-0.0855
PM7_Electronigativity_ev	0.0855
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	0.0008032359081419625
OPENEYE_Name	5-amino-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCCN
Canonical_SMILES	NCCCC(=O)C(=O)O
InChI	1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1
InChI_3D	1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
AuxInfo	1/1/N:4,3,5,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:s1;s1;s3;s4;s5;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.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;-1.75,3.8971,0;-2.5,3.4641,0;
Duplicates	ChEBI17572_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p0.sdf