CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39053_p0 (12616)

Formula C₆H₈NO₆

MW 190.13

InChIKey MGFYIUFZLHCRTH-AGHFYQCNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -9.64

logP -1.4578

PSA 115.14

MR 39.1674

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.4539

PM7_Total_Energy_ev -2805.10447

PM7_Electronic_Energy_ev -13686.88525

PM7_Dipole_Debye 12.18846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.95

PM7_LUMO_Energy_ev 3.277

PM7_COSMO_Area_square_ang 202.56

PM7_COSMO_Volue_cubic_ang 207.56

PM7_Electron_Affinity_ev -3.277

PM7_Ionization_Energy_ev 4.95

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -0.8365

PM7_Electronigativity_ev 0.8365

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 0.0850531481706576

OPENEYE_Name 2-[bis(carboxymethyl)amino]acetate

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

Canonical_SMILES OC(=O)CN(CC(=O)O)CC(=O)O

InChI 1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1/fC6H8NO6/h8,10H/q-1

InChI_3D 1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10,12,11,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:5,6,4,2,3,1,7,12,10,13,11,8,9/E:(1,2)(4,5)(8,10)(9,11)(12,13)/rA:21nCCCCCCNO-OOOOOHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s12;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;1,-3.4641,0;-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;1.25,-3.8971,0;-4,-2.5981,0;

Duplicates ChEBI39053_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.sdf

Formula	C₆H₈NO₆
MW	190.13
InChIKey	MGFYIUFZLHCRTH-AGHFYQCNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-9.64
logP	-1.4578
PSA	115.14
MR	39.1674
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.4539
PM7_Total_Energy_ev	-2805.10447
PM7_Electronic_Energy_ev	-13686.88525
PM7_Dipole_Debye	12.18846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.95
PM7_LUMO_Energy_ev	3.277
PM7_COSMO_Area_square_ang	202.56
PM7_COSMO_Volue_cubic_ang	207.56
PM7_Electron_Affinity_ev	-3.277
PM7_Ionization_Energy_ev	4.95
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-0.8365
PM7_Electronigativity_ev	0.8365
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	0.0850531481706576
OPENEYE_Name	2-[bis(carboxymethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)O)CC(=O)O)[O-]
Canonical_SMILES	OC(=O)CN(CC(=O)O)CC(=O)O
InChI	1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1/fC6H8NO6/h8,10H/q-1
InChI_3D	1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10,12,11,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:5,6,4,2,3,1,7,12,10,13,11,8,9/E:(1,2)(4,5)(8,10)(9,11)(12,13)/rA:21nCCCCCCNO-OOOOOHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s12;s13;/rC:;0,-3.4641,0;-3,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;1,-3.4641,0;-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;1.25,-3.8971,0;-4,-2.5981,0;
Duplicates	ChEBI39053_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39053_p0.sdf