CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00174_p7 (93)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey DCXYFEDJOCDNAF-HLIGSOASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP -1.7428

PSA 108.03

MR 29.9863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.94356

PM7_Total_Energy_ev -1857.64624

PM7_Electronic_Energy_ev -8187.93885

PM7_Dipole_Debye 8.05782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 152.36

PM7_COSMO_Volue_cubic_ang 146.81

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 10.087

PM7_Global_Hardness_ev 5.0435

PM7_Global_Softness_ev 0.1982750074353128

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.260875

PM7_Electrophilicity_ev 2.515753568950134

OPENEYE_Name (2~{S})-4-amino-2-azaniumyl-4-oxo-butanoate

SMILES C(=O)(CC(C(=O)[O-])[NH3+])N

Canonical_SMILES NC(=O)C[C@@H](C(=O)O)[NH3+]

InChI 1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h5H,6H2

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

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCNN+OOO-HHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB00174_p7;DB03943_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	DCXYFEDJOCDNAF-HLIGSOASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	-1.7428
PSA	108.03
MR	29.9863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.94356
PM7_Total_Energy_ev	-1857.64624
PM7_Electronic_Energy_ev	-8187.93885
PM7_Dipole_Debye	8.05782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	152.36
PM7_COSMO_Volue_cubic_ang	146.81
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	10.087
PM7_Global_Hardness_ev	5.0435
PM7_Global_Softness_ev	0.1982750074353128
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.260875
PM7_Electrophilicity_ev	2.515753568950134
OPENEYE_Name	(2~{S})-4-amino-2-azaniumyl-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h5H,6H2
InChI_3D	1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:m/E:m/rA:17cCCCCNN+OOO-HHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB00174_p7;DB03943_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00174_p7.sdf