CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44482 (13379)

Formula C₄H₅NO₅

MW 147.09

InChIKey BIMZLRFONYSTPT-APKMLGDYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP -1.3373

PSA 103.7

MR 27.8873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.97605

PM7_Total_Energy_ev -2221.94521

PM7_Electronic_Energy_ev -9154.89193

PM7_Dipole_Debye 3.67614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 161.83

PM7_COSMO_Volue_cubic_ang 153.21

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 10.017

PM7_Global_Hardness_ev 5.0085

PM7_Global_Softness_ev 0.1996605770190676

PM7_Chemical_Potential_ev -5.8175

PM7_Electronigativity_ev 5.8175

PM7_Back_Donation_Energy_ev -1.252125

PM7_Electrophilicity_ev 3.3785870270540084

OPENEYE_Name 2-(carboxymethylamino)-2-oxo-acetic acid

SMILES C(=O)(C(=O)O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)C(=O)O

InChI 1/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)/f/h5-6,9H

InChI_3D 1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)

AuxInfo 1/1/N:4,3,1,2,5,8,10,6,7,9/E:(6,7)(9,10)/F:4,3,1,2,5,10,8,6,9,7/rA:15nCCCCNOOOOOHHHHH/rB:s1;;s3;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1.5,2.5981,0;0,-1.7321,0;0,3.4641,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;-.25,-2.1651,0;.25,3.8971,0;

Duplicates ChEBI44482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.sdf

Formula	C₄H₅NO₅
MW	147.09
InChIKey	BIMZLRFONYSTPT-APKMLGDYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	-1.3373
PSA	103.7
MR	27.8873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.97605
PM7_Total_Energy_ev	-2221.94521
PM7_Electronic_Energy_ev	-9154.89193
PM7_Dipole_Debye	3.67614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	161.83
PM7_COSMO_Volue_cubic_ang	153.21
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	10.017
PM7_Global_Hardness_ev	5.0085
PM7_Global_Softness_ev	0.1996605770190676
PM7_Chemical_Potential_ev	-5.8175
PM7_Electronigativity_ev	5.8175
PM7_Back_Donation_Energy_ev	-1.252125
PM7_Electrophilicity_ev	3.3785870270540084
OPENEYE_Name	2-(carboxymethylamino)-2-oxo-acetic acid
SMILES	C(=O)(C(=O)O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)C(=O)O
InChI	1/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)/f/h5-6,9H
InChI_3D	1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
AuxInfo	1/1/N:4,3,1,2,5,8,10,6,7,9/E:(6,7)(9,10)/F:4,3,1,2,5,10,8,6,9,7/rA:15nCCCCNOOOOOHHHHH/rB:s1;;s3;s1s4;d1;d2;d3;s2;s3;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;1.5,2.5981,0;0,-1.7321,0;0,3.4641,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;-.25,-2.1651,0;.25,3.8971,0;
Duplicates	ChEBI44482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44482.sdf