CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32665_p0 (10373)

Formula C₅H₉N₂O₃

MW 145.14

InChIKey ZDXPYRJPNDTMRX-FKMCWBCTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP 0.0644

PSA 106.41

MR 33.5356

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.75338

PM7_Total_Energy_ev -1996.78058

PM7_Electronic_Energy_ev -9060.26945

PM7_Dipole_Debye 8.36945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.672

PM7_LUMO_Energy_ev 4.147

PM7_COSMO_Area_square_ang 175.09

PM7_COSMO_Volue_cubic_ang 172.77

PM7_Electron_Affinity_ev -4.147

PM7_Ionization_Energy_ev 4.672

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -0.2625

PM7_Electronigativity_ev 0.2625

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 0.007813385871413992

OPENEYE_Name (2~{S})-2,5-diamino-5-oxo-pentanoate

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

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

InChI 1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/fC5H9N2O3/h7H2/q-1

InChI_3D 1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,9,8,10/E:(9,10)/F:m/E:m/rA:19cCCCCCNNO-OOHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;.2321,-2.5981,0;1,0,0;-.634,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;

Duplicates ChEBI32665_p0;ChEBI32672_p0;ChEBI32678_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.sdf

Formula	C₅H₉N₂O₃
MW	145.14
InChIKey	ZDXPYRJPNDTMRX-FKMCWBCTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	0.0644
PSA	106.41
MR	33.5356
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.75338
PM7_Total_Energy_ev	-1996.78058
PM7_Electronic_Energy_ev	-9060.26945
PM7_Dipole_Debye	8.36945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.672
PM7_LUMO_Energy_ev	4.147
PM7_COSMO_Area_square_ang	175.09
PM7_COSMO_Volue_cubic_ang	172.77
PM7_Electron_Affinity_ev	-4.147
PM7_Ionization_Energy_ev	4.672
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-0.2625
PM7_Electronigativity_ev	0.2625
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	0.007813385871413992
OPENEYE_Name	(2~{S})-2,5-diamino-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])N)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/fC5H9N2O3/h7H2/q-1
InChI_3D	1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,9,8,10/E:(9,10)/F:m/E:m/rA:19cCCCCCNNO-OOHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;.2321,-2.5981,0;1,0,0;-.634,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;
Duplicates	ChEBI32665_p0;ChEBI32672_p0;ChEBI32678_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32665_p0.sdf