CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24785_p0 (7471)

Formula C₄H₅NO₄

MW 131.09

InChIKey NBZBKCUXIYYUSX-KMHKREKANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.71

logP -0.8639

PSA 86.63

MR 27.6873

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.88069

PM7_Total_Energy_ev -1927.30072

PM7_Electronic_Energy_ev -7350.00944

PM7_Dipole_Debye 5.21455

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.723

PM7_LUMO_Energy_ev 9.63

PM7_COSMO_Area_square_ang 158.49

PM7_COSMO_Volue_cubic_ang 146.8

PM7_Electron_Affinity_ev -9.63

PM7_Ionization_Energy_ev 1.723

PM7_Energy_Gap_ev 11.353

PM7_Global_Hardness_ev 5.6765

PM7_Global_Softness_ev 0.17616489033735577

PM7_Chemical_Potential_ev 3.9535

PM7_Electronigativity_ev -3.9535

PM7_Back_Donation_Energy_ev -1.419125

PM7_Electrophilicity_ev 1.376742909363164

OPENEYE_Name 2-(carboxylatomethylamino)acetate

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

Canonical_SMILES OC(=O)CNCC(=O)O

InChI 1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2

InChI_3D 1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(1,2)(3,4)(6,7,8,9)/gE:(1,2)/F:m/E:m/rA:14nCCCCNO-O-OOHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;

Duplicates ChEBI24785_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.sdf

Formula	C₄H₅NO₄
MW	131.09
InChIKey	NBZBKCUXIYYUSX-KMHKREKANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.71
logP	-0.8639
PSA	86.63
MR	27.6873
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.88069
PM7_Total_Energy_ev	-1927.30072
PM7_Electronic_Energy_ev	-7350.00944
PM7_Dipole_Debye	5.21455
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.723
PM7_LUMO_Energy_ev	9.63
PM7_COSMO_Area_square_ang	158.49
PM7_COSMO_Volue_cubic_ang	146.8
PM7_Electron_Affinity_ev	-9.63
PM7_Ionization_Energy_ev	1.723
PM7_Energy_Gap_ev	11.353
PM7_Global_Hardness_ev	5.6765
PM7_Global_Softness_ev	0.17616489033735577
PM7_Chemical_Potential_ev	3.9535
PM7_Electronigativity_ev	-3.9535
PM7_Back_Donation_Energy_ev	-1.419125
PM7_Electrophilicity_ev	1.376742909363164
OPENEYE_Name	2-(carboxylatomethylamino)acetate
SMILES	C(=O)(CNCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CNCC(=O)O
InChI	1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2
InChI_3D	1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(1,2)(3,4)(6,7,8,9)/gE:(1,2)/F:m/E:m/rA:14nCCCCNO-O-OOHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;
Duplicates	ChEBI24785_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p0.sdf