CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01664_p0 (1899)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey ZKLGQYGPVBFAQQ-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.3774

PSA 109.32

MR 38.3879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.19187

PM7_Total_Energy_ev -2396.83719

PM7_Electronic_Energy_ev -11890.05343

PM7_Dipole_Debye 4.147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 183.57

PM7_COSMO_Volue_cubic_ang 189.51

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 2.765685640944215

OPENEYE_Name (2~{S})-2-amino-3-(3-oxoisoxazol-4-yl)propanoic acid

SMILES c1c(c(=O)[nH]o1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1co[nH]c1=O)N

InChI 1/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:5,1,2,6,3,4,8,7,9,10,12,11/E:(10,11)/F:5,1,2,6,3,4,8,7,9,12,10,11/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s1s7;s4;s1;s5;s5;s6;s7;s8;s8;s12;/rC:-.3065,.9518,0;;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;1.5883,-.8097,0;-.4753,-3.1997,0;.5008,1.5426,0;.5446,-1.7998,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;1.789,1.1056,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;.9488,-2.0942,0;

Duplicates DB01664_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	ZKLGQYGPVBFAQQ-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.3774
PSA	109.32
MR	38.3879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.19187
PM7_Total_Energy_ev	-2396.83719
PM7_Electronic_Energy_ev	-11890.05343
PM7_Dipole_Debye	4.147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	183.57
PM7_COSMO_Volue_cubic_ang	189.51
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	2.765685640944215
OPENEYE_Name	(2~{S})-2-amino-3-(3-oxoisoxazol-4-yl)propanoic acid
SMILES	c1c(c(=O)[nH]o1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1co[nH]c1=O)N
InChI	1/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:5,1,2,6,3,4,8,7,9,10,12,11/E:(10,11)/F:5,1,2,6,3,4,8,7,9,12,10,11/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s1s7;s4;s1;s5;s5;s6;s7;s8;s8;s12;/rC:-.3065,.9518,0;;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;1.5883,-.8097,0;-.4753,-3.1997,0;.5008,1.5426,0;.5446,-1.7998,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;1.789,1.1056,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;.9488,-2.0942,0;
Duplicates	DB01664_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p0.sdf