CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9690_p0 (4454)

Formula C₅H₈N₂O₄

MW 160.13

InChIKey NTHMUJMQOXQYBR-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.87

logP -0.7525

PSA 101.65

MR 36.5159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.91551

PM7_Total_Energy_ev -2274.53877

PM7_Electronic_Energy_ev -10808.4457

PM7_Dipole_Debye 4.13758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 174.99

PM7_COSMO_Volue_cubic_ang 174.04

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.639

PM7_Global_Hardness_ev 4.8195

PM7_Global_Softness_ev 0.20749040356883494

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.204875

PM7_Electrophilicity_ev 2.4904139692914202

OPENEYE_Name (2~{S})-2-amino-2-[(5~{S})-3-oxoisoxazolidin-5-yl]acetic acid

SMILES C1(=O)CC(ON1)C(C(=O)O)N

Canonical_SMILES O=C1NO[C@@H](C1)[C@@H](C(=O)O)N

InChI 1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,7,6,8,9,11,10/E:(9,10)/F:3,4,1,5,2,7,6,8,11,9,10/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s4s6;s2;s3;s3;s4;s5;s6;s7;s7;s11;/rC:1.0015,0,0;-2.3118,1.1548,0;;-.3065,.9518,0;-1.9056,.241,0;1.3133,.9518,0;-2.8194,-.1652,0;1.5883,-.8097,0;-1.7235,1.9634,0;.5008,1.5426,0;-3.3063,1.2599,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-1.7025,-.2159,0;1.789,1.1056,0;-3.2238,.1289,0;-2.872,-.6624,0;-3.5094,1.7168,0;

Duplicates ChEBI9690_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.sdf

Formula	C₅H₈N₂O₄
MW	160.13
InChIKey	NTHMUJMQOXQYBR-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.87
logP	-0.7525
PSA	101.65
MR	36.5159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.91551
PM7_Total_Energy_ev	-2274.53877
PM7_Electronic_Energy_ev	-10808.4457
PM7_Dipole_Debye	4.13758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	174.99
PM7_COSMO_Volue_cubic_ang	174.04
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.639
PM7_Global_Hardness_ev	4.8195
PM7_Global_Softness_ev	0.20749040356883494
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.204875
PM7_Electrophilicity_ev	2.4904139692914202
OPENEYE_Name	(2~{S})-2-amino-2-[(5~{S})-3-oxoisoxazolidin-5-yl]acetic acid
SMILES	C1(=O)CC(ON1)C(C(=O)O)N
Canonical_SMILES	O=C1NO[C@@H](C1)[C@@H](C(=O)O)N
InChI	1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,7,6,8,9,11,10/E:(9,10)/F:3,4,1,5,2,7,6,8,11,9,10/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s4s6;s2;s3;s3;s4;s5;s6;s7;s7;s11;/rC:1.0015,0,0;-2.3118,1.1548,0;;-.3065,.9518,0;-1.9056,.241,0;1.3133,.9518,0;-2.8194,-.1652,0;1.5883,-.8097,0;-1.7235,1.9634,0;.5008,1.5426,0;-3.3063,1.2599,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-1.7025,-.2159,0;1.789,1.1056,0;-3.2238,.1289,0;-2.872,-.6624,0;-3.5094,1.7168,0;
Duplicates	ChEBI9690_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p0.sdf