CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17652_s0_p7 (6528)

Formula C₅H₈NO₅

MW 162.12

InChIKey LKZIEAUIOCGXBY-GUHIMMNLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.08

logP -2.4829

PSA 122.47

MR 34.8195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.39952

PM7_Total_Energy_ev -2387.68534

PM7_Electronic_Energy_ev -11251.80434

PM7_Dipole_Debye 3.83411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.174

PM7_LUMO_Energy_ev 4.452

PM7_COSMO_Area_square_ang 170.08

PM7_COSMO_Volue_cubic_ang 171.33

PM7_Electron_Affinity_ev -4.452

PM7_Ionization_Energy_ev 6.174

PM7_Energy_Gap_ev 10.626

PM7_Global_Hardness_ev 5.313

PM7_Global_Softness_ev 0.18821757952192736

PM7_Chemical_Potential_ev -0.861

PM7_Electronigativity_ev 0.861

PM7_Back_Donation_Energy_ev -1.32825

PM7_Electrophilicity_ev 0.06976482213438735

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-pentanedioate

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

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

InChI 1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/fC5H8NO5/h6H/q-1

InChI_3D 1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p+1/t2-,4-/m0/s1

AuxInfo 1/1/N:3,5,1,4,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCN+O-O-OOOHHHHHHHH/rB:;s1;s2;s3s4;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s11;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.866,-.7321,0;-2.25,-3.8971,0;

Duplicates ChEBI17652_s0_p7;ChEBI32809_s0_p7;ChEBI32810_s0;ChEBI48063_p7;ChEBI48064_p7;ChEBI155841

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.sdf

Formula	C₅H₈NO₅
MW	162.12
InChIKey	LKZIEAUIOCGXBY-GUHIMMNLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.08
logP	-2.4829
PSA	122.47
MR	34.8195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.39952
PM7_Total_Energy_ev	-2387.68534
PM7_Electronic_Energy_ev	-11251.80434
PM7_Dipole_Debye	3.83411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.174
PM7_LUMO_Energy_ev	4.452
PM7_COSMO_Area_square_ang	170.08
PM7_COSMO_Volue_cubic_ang	171.33
PM7_Electron_Affinity_ev	-4.452
PM7_Ionization_Energy_ev	6.174
PM7_Energy_Gap_ev	10.626
PM7_Global_Hardness_ev	5.313
PM7_Global_Softness_ev	0.18821757952192736
PM7_Chemical_Potential_ev	-0.861
PM7_Electronigativity_ev	0.861
PM7_Back_Donation_Energy_ev	-1.32825
PM7_Electrophilicity_ev	0.06976482213438735
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-pentanedioate
SMILES	C(=O)(CC(C(C(=O)[O-])[NH3+])O)[O-]
Canonical_SMILES	OC(=O)C[C@@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/fC5H8NO5/h6H/q-1
InChI_3D	1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p+1/t2-,4-/m0/s1
AuxInfo	1/1/N:3,5,1,4,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCN+O-O-OOOHHHHHHHH/rB:;s1;s2;s3s4;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s11;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.866,-.7321,0;-2.25,-3.8971,0;
Duplicates	ChEBI17652_s0_p7;ChEBI32809_s0_p7;ChEBI32810_s0;ChEBI48063_p7;ChEBI48064_p7;ChEBI155841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17652_s0_p7.sdf