CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17201_p0 (6214)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey YMAWOPBAYDPSLA-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.92

logP -0.7629

PSA 92.42

MR 28.8229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.30989

PM7_Total_Energy_ev -1858.27932

PM7_Electronic_Energy_ev -7933.93469

PM7_Dipole_Debye 3.43743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.157

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 162.29

PM7_COSMO_Volue_cubic_ang 154.22

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 10.157

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.2829386828340468

OPENEYE_Name 2-[(2-aminoacetyl)amino]acetic acid

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

Canonical_SMILES NCC(=O)NCC(=O)O

InChI 1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(8,9)/F:3,4,1,2,5,6,7,9,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s2;s3;s1s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI17201_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	YMAWOPBAYDPSLA-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.92
logP	-0.7629
PSA	92.42
MR	28.8229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.30989
PM7_Total_Energy_ev	-1858.27932
PM7_Electronic_Energy_ev	-7933.93469
PM7_Dipole_Debye	3.43743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.157
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	162.29
PM7_COSMO_Volue_cubic_ang	154.22
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	10.157
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.2829386828340468
OPENEYE_Name	2-[(2-aminoacetyl)amino]acetic acid
SMILES	C(=O)(CN)NCC(=O)O
Canonical_SMILES	NCC(=O)NCC(=O)O
InChI	1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(8,9)/F:3,4,1,2,5,6,7,9,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s2;s3;s1s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI17201_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p0.sdf