CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5854_s0_p0_t0 (2532)

Formula C₅H₆N₂O₄

MW 158.11

InChIKey IRJCBFDCFXCWGO-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

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 -3.73

logP 0.1649

PSA 109.58

MR 32.7782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.57381

PM7_Total_Energy_ev -2246.61299

PM7_Electronic_Energy_ev -10227.09438

PM7_Dipole_Debye 2.46891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 171.58

PM7_COSMO_Volue_cubic_ang 168.18

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 3.404167602412144

OPENEYE_Name (2~{R})-2-amino-2-(3-hydroxyisoxazol-5-yl)acetic acid

SMILES c1c(onc1O)C(C(=O)O)N

Canonical_SMILES OC(=O)[C@@H](c1onc(c1)O)N

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/h8-9H

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)/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,7,6,10,8,11,9/E:(9,10)/F:1,2,3,5,4,7,6,10,11,8,9/rA:17cCCCCCNNOOOOHHHHHH/rB:d1;s1;;s2s4;d3;s5;d4;s2s6;s3;s4;s1;s5;s7;s7;s10;s11;/rC:;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.3133,.9518,0;-1.5663,.3092,0;-2.4172,2.5471,0;.5008,1.5426,0;1.5883,-.8097,0;-2.9517,.8996,0;-.2944,-.4041,0;-1.1034,1.736,0;-1.2316,-.0622,0;-2.0553,.2051,0;2.0856,-.7581,0;-3.4273,1.0539,0;

Duplicates ChEBI5854_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.sdf

Formula	C₅H₆N₂O₄
MW	158.11
InChIKey	IRJCBFDCFXCWGO-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
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	-3.73
logP	0.1649
PSA	109.58
MR	32.7782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.57381
PM7_Total_Energy_ev	-2246.61299
PM7_Electronic_Energy_ev	-10227.09438
PM7_Dipole_Debye	2.46891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	171.58
PM7_COSMO_Volue_cubic_ang	168.18
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	3.404167602412144
OPENEYE_Name	(2~{R})-2-amino-2-(3-hydroxyisoxazol-5-yl)acetic acid
SMILES	c1c(onc1O)C(C(=O)O)N
Canonical_SMILES	OC(=O)[C@@H](c1onc(c1)O)N
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/h8-9H
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)/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,7,6,10,8,11,9/E:(9,10)/F:1,2,3,5,4,7,6,10,11,8,9/rA:17cCCCCCNNOOOOHHHHHH/rB:d1;s1;;s2s4;d3;s5;d4;s2s6;s3;s4;s1;s5;s7;s7;s10;s11;/rC:;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;-1.2577,1.2604,0;1.3133,.9518,0;-1.5663,.3092,0;-2.4172,2.5471,0;.5008,1.5426,0;1.5883,-.8097,0;-2.9517,.8996,0;-.2944,-.4041,0;-1.1034,1.736,0;-1.2316,-.0622,0;-2.0553,.2051,0;2.0856,-.7581,0;-3.4273,1.0539,0;
Duplicates	ChEBI5854_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5854_s0_p0_t0.sdf