CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32650_p0 (10370)

Formula C₄H₇N₂O₃

MW 131.11

InChIKey DCXYFEDJOCDNAF-XUWLGVKINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

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 -4.18

logP -0.3257

PSA 106.41

MR 28.7286

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.4833

PM7_Total_Energy_ev -1847.17029

PM7_Electronic_Energy_ev -7910.69465

PM7_Dipole_Debye 2.88266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.304

PM7_LUMO_Energy_ev 4.939

PM7_COSMO_Area_square_ang 151.17

PM7_COSMO_Volue_cubic_ang 146.62

PM7_Electron_Affinity_ev -4.939

PM7_Ionization_Energy_ev 5.304

PM7_Energy_Gap_ev 10.243

PM7_Global_Hardness_ev 5.1215

PM7_Global_Softness_ev 0.19525529629991215

PM7_Chemical_Potential_ev -0.1825

PM7_Electronigativity_ev 0.1825

PM7_Back_Donation_Energy_ev -1.280375

PM7_Electrophilicity_ev 0.003251610856194474

OPENEYE_Name (2~{S})-2,4-diamino-4-oxo-butanoate

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

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

InChI 1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/fC4H7N2O3/h6H2/q-1

InChI_3D 1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,8,7,9/E:(8,9)/F:m/E:m/rA:16cCCCCNNO-OOHHHHHHH/rB:;s1;s2s3;s1;s4;s2;d1;d2;s3;s3;s4;s5;s5;s6;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;-1.25,-3.0311,0;

Duplicates ChEBI32650_p0;ChEBI32656_p0;ChEBI32660_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.sdf

Formula	C₄H₇N₂O₃
MW	131.11
InChIKey	DCXYFEDJOCDNAF-XUWLGVKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
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	-4.18
logP	-0.3257
PSA	106.41
MR	28.7286
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.4833
PM7_Total_Energy_ev	-1847.17029
PM7_Electronic_Energy_ev	-7910.69465
PM7_Dipole_Debye	2.88266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.304
PM7_LUMO_Energy_ev	4.939
PM7_COSMO_Area_square_ang	151.17
PM7_COSMO_Volue_cubic_ang	146.62
PM7_Electron_Affinity_ev	-4.939
PM7_Ionization_Energy_ev	5.304
PM7_Energy_Gap_ev	10.243
PM7_Global_Hardness_ev	5.1215
PM7_Global_Softness_ev	0.19525529629991215
PM7_Chemical_Potential_ev	-0.1825
PM7_Electronigativity_ev	0.1825
PM7_Back_Donation_Energy_ev	-1.280375
PM7_Electrophilicity_ev	0.003251610856194474
OPENEYE_Name	(2~{S})-2,4-diamino-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])N)N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)O)N
InChI	1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/fC4H7N2O3/h6H2/q-1
InChI_3D	1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,8,7,9/E:(8,9)/F:m/E:m/rA:16cCCCCNNO-OOHHHHHHH/rB:;s1;s2s3;s1;s4;s2;d1;d2;s3;s3;s4;s5;s5;s6;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;-1.866,-.2321,0;1,0,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;-1.25,-3.0311,0;
Duplicates	ChEBI32650_p0;ChEBI32656_p0;ChEBI32660_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32650_p0.sdf