CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5854_s0_p7_t0 (2534)

Formula C₅H₅N₂O₄

MW 157.11

InChIKey IRJCBFDCFXCWGO-IIQWSPLSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP -1.2522

PSA 111.2

MR 34.0359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.6884

PM7_Total_Energy_ev -2233.58345

PM7_Electronic_Energy_ev -9975.6792

PM7_Dipole_Debye 13.3748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.289

PM7_LUMO_Energy_ev 2.852

PM7_COSMO_Area_square_ang 167.63

PM7_COSMO_Volue_cubic_ang 164.69

PM7_Electron_Affinity_ev -2.852

PM7_Ionization_Energy_ev 4.289

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -0.7185

PM7_Electronigativity_ev 0.7185

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 0.07229271110488728

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

SMILES c1c(onc1[O-])C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](c1onc(c1)O)[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)/p-1/fC5H5N2O4/h6H/q-1

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:1,2,3,5,4,7,6,10,8,11,9/E:(9,10)/F:m/E:m/rA:16cCCCCCNN+OOO-O-HHHHH/rB:d1;s1;;s2s4;d3;s5;d4;s2s6;s3;s4;s1;s5;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;-2.4172,2.5471,0;.5008,1.5426,0;1.5883,-.8097,0;-2.9517,.8996,0;-.2944,-.4041,0;-1.412,.7848,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;

Duplicates ChEBI5854_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.sdf

Formula	C₅H₅N₂O₄
MW	157.11
InChIKey	IRJCBFDCFXCWGO-IIQWSPLSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	-1.2522
PSA	111.2
MR	34.0359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.6884
PM7_Total_Energy_ev	-2233.58345
PM7_Electronic_Energy_ev	-9975.6792
PM7_Dipole_Debye	13.3748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.289
PM7_LUMO_Energy_ev	2.852
PM7_COSMO_Area_square_ang	167.63
PM7_COSMO_Volue_cubic_ang	164.69
PM7_Electron_Affinity_ev	-2.852
PM7_Ionization_Energy_ev	4.289
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-0.7185
PM7_Electronigativity_ev	0.7185
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	0.07229271110488728
OPENEYE_Name	(2~{R})-2-azaniumyl-2-(3-oxidoisoxazol-5-yl)acetate
SMILES	c1c(onc1[O-])C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](c1onc(c1)O)[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)/p-1/fC5H5N2O4/h6H/q-1
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:1,2,3,5,4,7,6,10,8,11,9/E:(9,10)/F:m/E:m/rA:16cCCCCCNN+OOO-O-HHHHH/rB:d1;s1;;s2s4;d3;s5;d4;s2s6;s3;s4;s1;s5;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;-2.4172,2.5471,0;.5008,1.5426,0;1.5883,-.8097,0;-2.9517,.8996,0;-.2944,-.4041,0;-1.412,.7848,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;
Duplicates	ChEBI5854_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p7_t0.sdf