CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01664_p7 (1900)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey ZKLGQYGPVBFAQQ-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP -1.7945

PSA 110.94

MR 39.6456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.08418

PM7_Total_Energy_ev -2396.17812

PM7_Electronic_Energy_ev -11818.00914

PM7_Dipole_Debye 11.99407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 181.51

PM7_COSMO_Volue_cubic_ang 182.75

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.362654522300907

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-oxoisoxazol-4-yl)propanoate

SMILES c1c(c(=O)[nH]o1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1co[nH]c1=O)[NH3+]

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/h7-8H

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)/p+1/t4-/m0/s1

AuxInfo 1/1/N:5,1,2,6,3,4,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+OOOO-HHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s1s7;s4;s1;s5;s5;s6;s7;s8;s8;s8;/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;.5446,-1.7998,0;.5008,1.5426,0;-.4753,-3.1997,0;-.7821,1.1061,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;

Duplicates DB01664_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	ZKLGQYGPVBFAQQ-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	-1.7945
PSA	110.94
MR	39.6456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.08418
PM7_Total_Energy_ev	-2396.17812
PM7_Electronic_Energy_ev	-11818.00914
PM7_Dipole_Debye	11.99407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	181.51
PM7_COSMO_Volue_cubic_ang	182.75
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.362654522300907
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-oxoisoxazol-4-yl)propanoate
SMILES	c1c(c(=O)[nH]o1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1co[nH]c1=O)[NH3+]
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/h7-8H
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)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,1,2,6,3,4,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+OOOO-HHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s1s7;s4;s1;s5;s5;s6;s7;s8;s8;s8;/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;.5446,-1.7998,0;.5008,1.5426,0;-.4753,-3.1997,0;-.7821,1.1061,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;
Duplicates	DB01664_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01664_p7.sdf