CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5854_s0_p0_t1 (2533)

Formula C₅H₆N₂O₄

MW 158.11

InChIKey IRJCBFDCFXCWGO-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

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 -3.69

logP -1.6645

PSA 110.94

MR 34.8386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.79252

PM7_Total_Energy_ev -2245.6011

PM7_Electronic_Energy_ev -10299.77826

PM7_Dipole_Debye 10.96805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 169.03

PM7_COSMO_Volue_cubic_ang 164.52

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.410390128828116

OPENEYE_Name (2~{R})-2-azaniumyl-2-(3-oxoisoxazol-5-yl)acetate

SMILES c1c(o[nH]c1=O)C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](c1o[nH]c(=O)c1)[NH3+]

InChI 1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/f/h6-7H

InChI_3D 1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p+1/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,7,6,9,8,10,11/E:(9,10)/F:m/E:m/rA:17cCCCCCNN+O-OOOHHHHHH/rB:d1;s1;;s2s4;s3;s5;s4;d3;d4;s2s6;s1;s5;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.3133,.9518,0;-.9491,2.2116,0;-2.9517,.8996,0;1.5883,-.8097,0;-2.4172,2.5471,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;1.789,1.1056,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;

Duplicates ChEBI5854_s0_p0_t1;ChEBI5854_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.sdf

Formula	C₅H₆N₂O₄
MW	158.11
InChIKey	IRJCBFDCFXCWGO-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
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	-3.69
logP	-1.6645
PSA	110.94
MR	34.8386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.79252
PM7_Total_Energy_ev	-2245.6011
PM7_Electronic_Energy_ev	-10299.77826
PM7_Dipole_Debye	10.96805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	169.03
PM7_COSMO_Volue_cubic_ang	164.52
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.410390128828116
OPENEYE_Name	(2~{R})-2-azaniumyl-2-(3-oxoisoxazol-5-yl)acetate
SMILES	c1c(o[nH]c1=O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](c1o[nH]c(=O)c1)[NH3+]
InChI	1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/f/h6-7H
InChI_3D	1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p+1/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,7,6,9,8,10,11/E:(9,10)/F:m/E:m/rA:17cCCCCCNN+O-OOOHHHHHH/rB:d1;s1;;s2s4;s3;s5;s4;d3;d4;s2s6;s1;s5;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.3133,.9518,0;-.9491,2.2116,0;-2.9517,.8996,0;1.5883,-.8097,0;-2.4172,2.5471,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;1.789,1.1056,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;
Duplicates	ChEBI5854_s0_p0_t1;ChEBI5854_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t1.sdf