CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25548_p0 (7501)

Formula C₆H₆NO₆

MW 188.12

InChIKey MGFYIUFZLHCRTH-AXYGEJDVNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.22

logP -1.4578

PSA 115.14

MR 39.1674

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.79005

PM7_Total_Energy_ev -2773.36103

PM7_Electronic_Energy_ev -12975.73808

PM7_Dipole_Debye 3.69435

PM7_Point_Group C3

PM7_HOMO_Energy_ev 1.538

PM7_LUMO_Energy_ev 12.18

PM7_COSMO_Area_square_ang 201.22

PM7_COSMO_Volue_cubic_ang 205.98

PM7_Electron_Affinity_ev -12.18

PM7_Ionization_Energy_ev -1.538

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev 6.859

PM7_Electronigativity_ev -6.859

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 4.420774384514189

OPENEYE_Name 2-[bis(carboxylatomethyl)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-3/fC6H6NO6/q-3

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:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:m/E:m/rA:19nCCCCCCNO-O-O-OOOHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;/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,-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;

Duplicates ChEBI25548_p0;ChEBI39058_s0_p0;ChEBI132766_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.sdf

Formula	C₆H₆NO₆
MW	188.12
InChIKey	MGFYIUFZLHCRTH-AXYGEJDVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.22
logP	-1.4578
PSA	115.14
MR	39.1674
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.79005
PM7_Total_Energy_ev	-2773.36103
PM7_Electronic_Energy_ev	-12975.73808
PM7_Dipole_Debye	3.69435
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	1.538
PM7_LUMO_Energy_ev	12.18
PM7_COSMO_Area_square_ang	201.22
PM7_COSMO_Volue_cubic_ang	205.98
PM7_Electron_Affinity_ev	-12.18
PM7_Ionization_Energy_ev	-1.538
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	6.859
PM7_Electronigativity_ev	-6.859
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	4.420774384514189
OPENEYE_Name	2-[bis(carboxylatomethyl)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-3/fC6H6NO6/q-3
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:4,5,6,1,2,3,7,8,11,9,12,10,13/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)/gE:(1,2,3)/F:m/E:m/rA:19nCCCCCCNO-O-O-OOOHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;/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,-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;
Duplicates	ChEBI25548_p0;ChEBI39058_s0_p0;ChEBI132766_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25548_p0.sdf