CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17838_p0 (6663)

Formula C₄H₅NO₅

MW 147.09

InChIKey YYLQUHNPNCGKJQ-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 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.26

logP -1.4559

PSA 120.85

MR 28.7548

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.01131

PM7_Total_Energy_ev -2222.15797

PM7_Electronic_Energy_ev -9332.25052

PM7_Dipole_Debye 7.09384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.21

PM7_LUMO_Energy_ev 9.53

PM7_COSMO_Area_square_ang 158.47

PM7_COSMO_Volue_cubic_ang 155.69

PM7_Electron_Affinity_ev -9.53

PM7_Ionization_Energy_ev 1.21

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev 4.16

PM7_Electronigativity_ev -4.16

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 1.6113221601489758

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-butanedioate

SMILES C(=O)(C(C(C(=O)[O-])O)N)[O-]

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

InChI 1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/fC4H5NO5/q-2

InChI_3D 1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:15cCCCCNO-O-OOOHHHHH/rB:;s1;s2s3;s3;s1;s2;d1;d2;s4;s3;s4;s5;s5;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;

Duplicates ChEBI17838_p0;ChEBI33196_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.sdf

Formula	C₄H₅NO₅
MW	147.09
InChIKey	YYLQUHNPNCGKJQ-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	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.26
logP	-1.4559
PSA	120.85
MR	28.7548
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.01131
PM7_Total_Energy_ev	-2222.15797
PM7_Electronic_Energy_ev	-9332.25052
PM7_Dipole_Debye	7.09384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.21
PM7_LUMO_Energy_ev	9.53
PM7_COSMO_Area_square_ang	158.47
PM7_COSMO_Volue_cubic_ang	155.69
PM7_Electron_Affinity_ev	-9.53
PM7_Ionization_Energy_ev	1.21
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	4.16
PM7_Electronigativity_ev	-4.16
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	1.6113221601489758
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-butanedioate
SMILES	C(=O)(C(C(C(=O)[O-])O)N)[O-]
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/fC4H5NO5/q-2
InChI_3D	1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:15cCCCCNO-O-OOOHHHHH/rB:;s1;s2s3;s3;s1;s2;d1;d2;s4;s3;s4;s5;s5;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;
Duplicates	ChEBI17838_p0;ChEBI33196_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17838_p0.sdf