CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03040_p0 (3317)

Formula C₆H₉NO₆

MW 191.14

InChIKey MGFYIUFZLHCRTH-SOMQBULBNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -10.35

logP -1.4578

PSA 115.14

MR 39.1674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.38021

PM7_Total_Energy_ev -2816.85809

PM7_Electronic_Energy_ev -13965.0562

PM7_Dipole_Debye 4.81831

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev 0.525

PM7_COSMO_Area_square_ang 205.58

PM7_COSMO_Volue_cubic_ang 209.82

PM7_Electron_Affinity_ev -0.525

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 10.457

PM7_Global_Hardness_ev 5.2285

PM7_Global_Softness_ev 0.1912594434350196

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.307125

PM7_Electrophilicity_ev 2.1156079420483884

OPENEYE_Name 2-[bis(carboxymethyl)amino]acetic acid

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)/f/h8,10,12H

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:4,5,6,1,2,3,7,11,8,12,9,13,10/E:(1,2,3)(4,5,6)(8,10,12)(9,11,13)/rA:22nCCCCCCNOOOOOOHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s11;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;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-.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;-.25,1.299,0;1.25,-3.8971,0;-4,-2.5981,0;

Duplicates DB03040_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.sdf

Formula	C₆H₉NO₆
MW	191.14
InChIKey	MGFYIUFZLHCRTH-SOMQBULBNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-10.35
logP	-1.4578
PSA	115.14
MR	39.1674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.38021
PM7_Total_Energy_ev	-2816.85809
PM7_Electronic_Energy_ev	-13965.0562
PM7_Dipole_Debye	4.81831
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	0.525
PM7_COSMO_Area_square_ang	205.58
PM7_COSMO_Volue_cubic_ang	209.82
PM7_Electron_Affinity_ev	-0.525
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	10.457
PM7_Global_Hardness_ev	5.2285
PM7_Global_Softness_ev	0.1912594434350196
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.307125
PM7_Electrophilicity_ev	2.1156079420483884
OPENEYE_Name	2-[bis(carboxymethyl)amino]acetic acid
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)/f/h8,10,12H
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:4,5,6,1,2,3,7,11,8,12,9,13,10/E:(1,2,3)(4,5,6)(8,10,12)(9,11,13)/rA:22nCCCCCCNOOOOOOHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s11;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;1,0,0;-.5,-4.3301,0;-3.5,-.866,0;-.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;-.25,1.299,0;1.25,-3.8971,0;-4,-2.5981,0;
Duplicates	DB03040_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03040_p0.sdf