CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34011_p0_t0 (10600)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey XIHYCWZNHQMZSX-XMBMESGPNA-N

Entry_Date 2023-11-01

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 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP 0.4733

PSA 109.58

MR 37.7442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.21639

PM7_Total_Energy_ev -2396.86884

PM7_Electronic_Energy_ev -12000.76582

PM7_Dipole_Debye 2.41343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 184.54

PM7_COSMO_Volue_cubic_ang 189.62

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 9.916

PM7_Global_Hardness_ev 4.958

PM7_Global_Softness_ev 0.20169423154497781

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.2395

PM7_Electrophilicity_ev 2.8811037716821297

OPENEYE_Name (2~{R})-2-amino-2-(3-hydroxy-5-methyl-isoxazol-4-yl)acetic acid

SMILES c1(c(onc1O)C)C(C(=O)O)N

Canonical_SMILES OC(=O)[C@@H](c1c(C)onc1O)N

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/h9-10H

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)/t4-/m1/s1

AuxInfo 1/1/N:5,2,1,6,3,4,8,7,11,9,12,10/E:(10,11)/F:5,2,1,6,3,4,8,7,11,12,9,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;;s2;s1s4;d3;s6;d4;s2s7;s3;s4;s5;s5;s5;s6;s8;s8;s11;s12;/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;-2.1721,-1.5107,0;.5008,1.5426,0;1.5883,-.8097,0;-.7722,-2.5306,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;.6764,-1.1943,0;.1665,-1.8943,0;2.0856,-.7581,0;-1.0666,-2.9347,0;

Duplicates ChEBI34011_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	XIHYCWZNHQMZSX-XMBMESGPNA-N
Entry_Date	2023-11-01
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	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	0.4733
PSA	109.58
MR	37.7442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.21639
PM7_Total_Energy_ev	-2396.86884
PM7_Electronic_Energy_ev	-12000.76582
PM7_Dipole_Debye	2.41343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	184.54
PM7_COSMO_Volue_cubic_ang	189.62
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	9.916
PM7_Global_Hardness_ev	4.958
PM7_Global_Softness_ev	0.20169423154497781
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.2395
PM7_Electrophilicity_ev	2.8811037716821297
OPENEYE_Name	(2~{R})-2-amino-2-(3-hydroxy-5-methyl-isoxazol-4-yl)acetic acid
SMILES	c1(c(onc1O)C)C(C(=O)O)N
Canonical_SMILES	OC(=O)[C@@H](c1c(C)onc1O)N
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/h9-10H
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)/t4-/m1/s1
AuxInfo	1/1/N:5,2,1,6,3,4,8,7,11,9,12,10/E:(10,11)/F:5,2,1,6,3,4,8,7,11,12,9,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:d1;s1;;s2;s1s4;d3;s6;d4;s2s7;s3;s4;s5;s5;s5;s6;s8;s8;s11;s12;/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;-2.1721,-1.5107,0;.5008,1.5426,0;1.5883,-.8097,0;-.7722,-2.5306,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;.6764,-1.1943,0;.1665,-1.8943,0;2.0856,-.7581,0;-1.0666,-2.9347,0;
Duplicates	ChEBI34011_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p0_t0.sdf