CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9690_p7 (4455)

Formula C₅H₈N₂O₄

MW 160.13

InChIKey NTHMUJMQOXQYBR-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP -2.1696

PSA 103.27

MR 37.7736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.82782

PM7_Total_Energy_ev -2273.28069

PM7_Electronic_Energy_ev -10852.41865

PM7_Dipole_Debye 8.9549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 172.59

PM7_COSMO_Volue_cubic_ang 171.19

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.404

PM7_Global_Hardness_ev 4.702

PM7_Global_Softness_ev 0.21267545725223308

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.1755

PM7_Electrophilicity_ev 2.82472522330923

OPENEYE_Name (2~{S})-2-azaniumyl-2-[(5~{S})-3-oxoisoxazolidin-5-yl]acetate

SMILES C1(=O)CC(ON1)C(C(=O)[O-])[NH3+]

Canonical_SMILES O=C1NO[C@@H](C1)[C@@H](C(=O)O)[NH3+]

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/h6-7H

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)/p+1/t2-,4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,7,6,8,9,11,10/E:(9,10)/F:m/E:m/rA:19cCCCCCNN+OOOO-HHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s4s6;s2;s3;s3;s4;s5;s6;s7;s7;s7;/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;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;

Duplicates ChEBI9690_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.sdf

Formula	C₅H₈N₂O₄
MW	160.13
InChIKey	NTHMUJMQOXQYBR-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	-2.1696
PSA	103.27
MR	37.7736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.82782
PM7_Total_Energy_ev	-2273.28069
PM7_Electronic_Energy_ev	-10852.41865
PM7_Dipole_Debye	8.9549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	172.59
PM7_COSMO_Volue_cubic_ang	171.19
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.404
PM7_Global_Hardness_ev	4.702
PM7_Global_Softness_ev	0.21267545725223308
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.1755
PM7_Electrophilicity_ev	2.82472522330923
OPENEYE_Name	(2~{S})-2-azaniumyl-2-[(5~{S})-3-oxoisoxazolidin-5-yl]acetate
SMILES	C1(=O)CC(ON1)C(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C1NO[C@@H](C1)[C@@H](C(=O)O)[NH3+]
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/h6-7H
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)/p+1/t2-,4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,7,6,8,9,11,10/E:(9,10)/F:m/E:m/rA:19cCCCCCNN+OOOO-HHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s4s6;s2;s3;s3;s4;s5;s6;s7;s7;s7;/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;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;
Duplicates	ChEBI9690_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9690_p7.sdf