CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39051_p0 (12615)

Formula C₆H₇N₂O₅

MW 187.13

InChIKey JPSCJHDCRNNKMJ-UNHFXIKZNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.75

logP -1.3568

PSA 120.93

MR 40.303

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.04156

PM7_Total_Energy_ev -2677.0245

PM7_Electronic_Energy_ev -12886.14015

PM7_Dipole_Debye 2.85559

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.638

PM7_LUMO_Energy_ev 12.293

PM7_COSMO_Area_square_ang 205.56

PM7_COSMO_Volue_cubic_ang 211.07

PM7_Electron_Affinity_ev -12.293

PM7_Ionization_Energy_ev -1.638

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev 6.9655

PM7_Electronigativity_ev -6.9655

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 4.553560793054904

OPENEYE_Name 2-[(2-azanidyl-2-oxo-ethyl)-(carboxylatomethyl)amino]acetate

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

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,(H4,7,9,10,11,12,13)/p-3/fC6H7N2O5/h7H/q-3

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 1/6/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(2,3)(5,6)(10,11,12,13)/F:m/E:m/rA:20nCCCCCCN-NO-O-OOOHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;/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;-3.5,-2.5981,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-.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;

Duplicates ChEBI39051_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.sdf

Formula	C₆H₇N₂O₅
MW	187.13
InChIKey	JPSCJHDCRNNKMJ-UNHFXIKZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.75
logP	-1.3568
PSA	120.93
MR	40.303
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.04156
PM7_Total_Energy_ev	-2677.0245
PM7_Electronic_Energy_ev	-12886.14015
PM7_Dipole_Debye	2.85559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.638
PM7_LUMO_Energy_ev	12.293
PM7_COSMO_Area_square_ang	205.56
PM7_COSMO_Volue_cubic_ang	211.07
PM7_Electron_Affinity_ev	-12.293
PM7_Ionization_Energy_ev	-1.638
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	6.9655
PM7_Electronigativity_ev	-6.9655
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	4.553560793054904
OPENEYE_Name	2-[(2-azanidyl-2-oxo-ethyl)-(carboxylatomethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC(=O)[O-])[NH-]
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,(H4,7,9,10,11,12,13)/p-3/fC6H7N2O5/h7H/q-3
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	1/6/N:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(2,3)(5,6)(10,11,12,13)/F:m/E:m/rA:20nCCCCCCN-NO-O-OOOHHHHHHH/rB:;;s1;s2;s3;s1;s4s5s6;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;/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;-3.5,-2.5981,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-.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;
Duplicates	ChEBI39051_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39051_p0.sdf