CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34011_p7_t0 (10602)

Formula C₆H₇N₂O₄

MW 171.13

InChIKey XIHYCWZNHQMZSX-KDMULWOONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.86

logP -0.9438

PSA 111.2

MR 39.0019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.5522

PM7_Total_Energy_ev -2384.85755

PM7_Electronic_Energy_ev -11721.56925

PM7_Dipole_Debye 3.49125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.083

PM7_LUMO_Energy_ev 3.835

PM7_COSMO_Area_square_ang 178.2

PM7_COSMO_Volue_cubic_ang 181.55

PM7_Electron_Affinity_ev -3.835

PM7_Ionization_Energy_ev 5.083

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -0.624

PM7_Electronigativity_ev 0.624

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 0.043661807580174926

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

SMILES c1(c(onc1[O-])C)C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](c1c(C)onc1O)[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)/p-1/fC6H7N2O4/h7H/q-1

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:5,2,1,6,3,4,8,7,11,9,12,10/E:(10,11)/F:m/E:m/rA:19cCCCCCCNN+OOO-O-HHHHHHH/rB:d1;s1;;s2;s1s4;d3;s6;d4;s2s7;s3;s4;s5;s5;s5;s6;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;-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;.5138,-.993,0;-.075,-1.8012,0;.6235,-1.6915,0;

Duplicates ChEBI34011_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.sdf

Formula	C₆H₇N₂O₄
MW	171.13
InChIKey	XIHYCWZNHQMZSX-KDMULWOONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.86
logP	-0.9438
PSA	111.2
MR	39.0019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.5522
PM7_Total_Energy_ev	-2384.85755
PM7_Electronic_Energy_ev	-11721.56925
PM7_Dipole_Debye	3.49125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.083
PM7_LUMO_Energy_ev	3.835
PM7_COSMO_Area_square_ang	178.2
PM7_COSMO_Volue_cubic_ang	181.55
PM7_Electron_Affinity_ev	-3.835
PM7_Ionization_Energy_ev	5.083
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-0.624
PM7_Electronigativity_ev	0.624
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	0.043661807580174926
OPENEYE_Name	(2~{R})-2-azaniumyl-2-(5-methyl-3-oxido-isoxazol-4-yl)acetate
SMILES	c1(c(onc1[O-])C)C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](c1c(C)onc1O)[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)/p-1/fC6H7N2O4/h7H/q-1
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:5,2,1,6,3,4,8,7,11,9,12,10/E:(10,11)/F:m/E:m/rA:19cCCCCCCNN+OOO-O-HHHHHHH/rB:d1;s1;;s2;s1s4;d3;s6;d4;s2s7;s3;s4;s5;s5;s5;s6;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;-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;.5138,-.993,0;-.075,-1.8012,0;.6235,-1.6915,0;
Duplicates	ChEBI34011_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34011_p7_t0.sdf