CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180679 (96480)

Formula C₄H₅NO₅

MW 147.09

InChIKey YDBVAWZTOAZPTJ-FUIUDWCONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.71

logP -0.716

PSA 106.86

MR 28.4168

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.797

PM7_Total_Energy_ev -2221.41267

PM7_Electronic_Energy_ev -9233.542

PM7_Dipole_Debye 6.65056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.521

PM7_LUMO_Energy_ev 8.965

PM7_COSMO_Area_square_ang 160.11

PM7_COSMO_Volue_cubic_ang 155.93

PM7_Electron_Affinity_ev -8.965

PM7_Ionization_Energy_ev 1.521

PM7_Energy_Gap_ev 10.486

PM7_Global_Hardness_ev 5.243

PM7_Global_Softness_ev 0.1907304978065993

PM7_Chemical_Potential_ev 3.722

PM7_Electronigativity_ev -3.722

PM7_Back_Donation_Energy_ev -1.31075

PM7_Electrophilicity_ev 1.3211218767880983

OPENEYE_Name (2~{S})-2-(hydroxyamino)butanedioate

SMILES C(=O)(CC(C(=O)[O-])NO)[O-]

Canonical_SMILES ON[C@H](C(=O)O)CC(=O)O

InChI 1/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/p-2/fC4H5NO5/q-2

InChI_3D 1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCNO-O-OOOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;-2.299,.0179,0;

Duplicates ChEBI180679

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.sdf

Formula	C₄H₅NO₅
MW	147.09
InChIKey	YDBVAWZTOAZPTJ-FUIUDWCONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.71
logP	-0.716
PSA	106.86
MR	28.4168
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.797
PM7_Total_Energy_ev	-2221.41267
PM7_Electronic_Energy_ev	-9233.542
PM7_Dipole_Debye	6.65056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.521
PM7_LUMO_Energy_ev	8.965
PM7_COSMO_Area_square_ang	160.11
PM7_COSMO_Volue_cubic_ang	155.93
PM7_Electron_Affinity_ev	-8.965
PM7_Ionization_Energy_ev	1.521
PM7_Energy_Gap_ev	10.486
PM7_Global_Hardness_ev	5.243
PM7_Global_Softness_ev	0.1907304978065993
PM7_Chemical_Potential_ev	3.722
PM7_Electronigativity_ev	-3.722
PM7_Back_Donation_Energy_ev	-1.31075
PM7_Electrophilicity_ev	1.3211218767880983
OPENEYE_Name	(2~{S})-2-(hydroxyamino)butanedioate
SMILES	C(=O)(CC(C(=O)[O-])NO)[O-]
Canonical_SMILES	ON[C@H](C(=O)O)CC(=O)O
InChI	1/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/p-2/fC4H5NO5/q-2
InChI_3D	1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCNO-O-OOOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;-2.299,.0179,0;
Duplicates	ChEBI180679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180679.sdf