CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11022_p0 (4791)

Formula C₅H₈NO₃

MW 130.12

InChIKey MPUUQNGXJSEWTF-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 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 -0.68

logP 0.0777

PSA 80.39

MR 30.8282

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.96375

PM7_Total_Energy_ev -1796.03796

PM7_Electronic_Energy_ev -7540.46766

PM7_Dipole_Debye 9.71452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.735

PM7_LUMO_Energy_ev 3.084

PM7_COSMO_Area_square_ang 162.64

PM7_COSMO_Volue_cubic_ang 157.22

PM7_Electron_Affinity_ev -3.084

PM7_Ionization_Energy_ev 4.735

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -0.8255

PM7_Electronigativity_ev 0.8255

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 0.08715312060365776

OPENEYE_Name (4~{S})-4-amino-5-oxo-pentanoate

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

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

InChI 1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/fC5H8NO3/q-1

InChI_3D 1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:4,3,1,5,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17cCCCCCNO-OOHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s6;s6;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI11022_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.sdf

Formula	C₅H₈NO₃
MW	130.12
InChIKey	MPUUQNGXJSEWTF-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	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	-0.68
logP	0.0777
PSA	80.39
MR	30.8282
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.96375
PM7_Total_Energy_ev	-1796.03796
PM7_Electronic_Energy_ev	-7540.46766
PM7_Dipole_Debye	9.71452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.735
PM7_LUMO_Energy_ev	3.084
PM7_COSMO_Area_square_ang	162.64
PM7_COSMO_Volue_cubic_ang	157.22
PM7_Electron_Affinity_ev	-3.084
PM7_Ionization_Energy_ev	4.735
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-0.8255
PM7_Electronigativity_ev	0.8255
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	0.08715312060365776
OPENEYE_Name	(4~{S})-4-amino-5-oxo-pentanoate
SMILES	C(=O)C(CCC(=O)[O-])N
Canonical_SMILES	O=C[C@H](CCC(=O)O)N
InChI	1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/fC5H8NO3/q-1
InChI_3D	1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:4,3,1,5,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17cCCCCCNO-OOHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s6;s6;/rC:;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI11022_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11022_p0.sdf