CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34011_p0_t1 (10601)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey XIHYCWZNHQMZSX-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

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 -3.39

logP -1.3561

PSA 110.94

MR 39.8046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.38062

PM7_Total_Energy_ev -2396.24739

PM7_Electronic_Energy_ev -12078.86973

PM7_Dipole_Debye 10.4616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 179.6

PM7_COSMO_Volue_cubic_ang 182.73

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.9635718823529413

OPENEYE_Name (2~{R})-2-azaniumyl-2-(5-methyl-3-oxo-isoxazol-4-yl)acetate

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

Canonical_SMILES OC(=O)[C@@H](c1c(C)o[nH]c1=O)[NH3+]

InChI 1/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/f/h7-8H

InChI_3D 1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m1/s1

AuxInfo 1/1/N:5,2,1,6,3,4,8,7,10,9,11,12/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+O-OOOHHHHHHHH/rB:d1;s1;;s2;s1s4;s3;s6;s4;d3;d4;s2s7;s5;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;-1.1777,-1.6165,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;.2194,-1.3971,0;-.7722,-2.5306,0;1.5883,-.8097,0;-2.1721,-1.5107,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;1.789,1.1056,0;.5138,-.993,0;-.075,-1.8012,0;.6235,-1.6915,0;

Duplicates ChEBI34011_p0_t1;ChEBI34011_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	XIHYCWZNHQMZSX-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
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	-3.39
logP	-1.3561
PSA	110.94
MR	39.8046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.38062
PM7_Total_Energy_ev	-2396.24739
PM7_Electronic_Energy_ev	-12078.86973
PM7_Dipole_Debye	10.4616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	179.6
PM7_COSMO_Volue_cubic_ang	182.73
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.9635718823529413
OPENEYE_Name	(2~{R})-2-azaniumyl-2-(5-methyl-3-oxo-isoxazol-4-yl)acetate
SMILES	c1(c(o[nH]c1=O)C)C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](c1c(C)o[nH]c1=O)[NH3+]
InChI	1/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/f/h7-8H
InChI_3D	1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m1/s1
AuxInfo	1/1/N:5,2,1,6,3,4,8,7,10,9,11,12/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+O-OOOHHHHHHHH/rB:d1;s1;;s2;s1s4;s3;s6;s4;d3;d4;s2s7;s5;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;-1.1777,-1.6165,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.3133,.9518,0;.2194,-1.3971,0;-.7722,-2.5306,0;1.5883,-.8097,0;-2.1721,-1.5107,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;1.789,1.1056,0;.5138,-.993,0;-.075,-1.8012,0;.6235,-1.6915,0;
Duplicates	ChEBI34011_p0_t1;ChEBI34011_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t1.sdf