CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39049_p0 (12612)

Formula C₆H₉N₂O₅

MW 189.15

InChIKey QZTKDVCDBIDYMD-MKTHQQOJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -7.46

logP -1.3568

PSA 120.93

MR 40.303

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.14355

PM7_Total_Energy_ev -2710.13592

PM7_Electronic_Energy_ev -13764.36932

PM7_Dipole_Debye 8.55164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.374

PM7_LUMO_Energy_ev 3.204

PM7_COSMO_Area_square_ang 201.71

PM7_COSMO_Volue_cubic_ang 208.68

PM7_Electron_Affinity_ev -3.204

PM7_Ionization_Energy_ev 5.374

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -1.085

PM7_Electronigativity_ev 1.085

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 0.13723770109582653

OPENEYE_Name 2-[(2-amino-2-oxo-ethyl)-(carboxymethyl)amino]acetate

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

Canonical_SMILES NC(=O)CN(CC(=O)O)CC(=O)O

InChI 1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h10H,7H2/q-1

InChI_3D 1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,10,9,11,12,13/E:(2,3)(5,6)(10,11,12,13)/gE:(2,3)/F:4,6,5,1,3,2,7,8,10,13,12,9,11/E:(12,13)/rA:22cCCCCCCNNO-OOOOHHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;s2;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;-1,-1.7321,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-.25,1.299,0;-1,.866,0;-4,-2.5981,0;

Duplicates ChEBI39049_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.sdf

Formula	C₆H₉N₂O₅
MW	189.15
InChIKey	QZTKDVCDBIDYMD-MKTHQQOJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-7.46
logP	-1.3568
PSA	120.93
MR	40.303
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.14355
PM7_Total_Energy_ev	-2710.13592
PM7_Electronic_Energy_ev	-13764.36932
PM7_Dipole_Debye	8.55164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.374
PM7_LUMO_Energy_ev	3.204
PM7_COSMO_Area_square_ang	201.71
PM7_COSMO_Volue_cubic_ang	208.68
PM7_Electron_Affinity_ev	-3.204
PM7_Ionization_Energy_ev	5.374
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-1.085
PM7_Electronigativity_ev	1.085
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	0.13723770109582653
OPENEYE_Name	2-[(2-amino-2-oxo-ethyl)-(carboxymethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC(=O)O)N
Canonical_SMILES	NC(=O)CN(CC(=O)O)CC(=O)O
InChI	1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h10H,7H2/q-1
InChI_3D	1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,10,9,11,12,13/E:(2,3)(5,6)(10,11,12,13)/gE:(2,3)/F:4,6,5,1,3,2,7,8,10,13,12,9,11/E:(12,13)/rA:22cCCCCCCNNO-OOOOHHHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;s2;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;-1,-1.7321,0;1,-3.4641,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-3.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;-.25,1.299,0;-1,.866,0;-4,-2.5981,0;
Duplicates	ChEBI39049_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39049_p0.sdf