CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17161_m4_p0 (13381)

Formula C₆H₁₀N₂O₄

MW 174.16

InChIKey IFQUWYZCAGRUJN-KMOQNNRQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.1

logP -0.8834

PSA 98.66

MR 40.103

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.80458

PM7_Total_Energy_ev -2427.46839

PM7_Electronic_Energy_ev -11148.76286

PM7_Dipole_Debye 0.05544

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -2.851

PM7_LUMO_Energy_ev 8.585

PM7_COSMO_Area_square_ang 213.07

PM7_COSMO_Volue_cubic_ang 205.32

PM7_Electron_Affinity_ev -8.585

PM7_Ionization_Energy_ev 2.851

PM7_Energy_Gap_ev 11.436

PM7_Global_Hardness_ev 5.718

PM7_Global_Softness_ev 0.17488632388947184

PM7_Chemical_Potential_ev 2.867

PM7_Electronigativity_ev -2.867

PM7_Back_Donation_Energy_ev -1.4295

PM7_Electrophilicity_ev 0.7187555963623644

OPENEYE_Name 2-[2-(carboxylatomethylamino)ethylamino]acetate

SMILES C(=O)(CNCCNCC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CNCCNCC(=O)O

InChI 1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-2/fC6H10N2O4/q-2

InChI_3D 1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:22nCCCCCCNNO-O-OOHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-6.0622,0;-.5,-.866,0;0,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;-.5,.866,0;0,-6.9282,0;1,0,0;-1.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.433,-4.9462,0;.433,-5.4462,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-1.5,-1.7321,0;1,-4.3301,0;

Duplicates DB17161_m4_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.sdf

Formula	C₆H₁₀N₂O₄
MW	174.16
InChIKey	IFQUWYZCAGRUJN-KMOQNNRQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.1
logP	-0.8834
PSA	98.66
MR	40.103
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.80458
PM7_Total_Energy_ev	-2427.46839
PM7_Electronic_Energy_ev	-11148.76286
PM7_Dipole_Debye	0.05544
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-2.851
PM7_LUMO_Energy_ev	8.585
PM7_COSMO_Area_square_ang	213.07
PM7_COSMO_Volue_cubic_ang	205.32
PM7_Electron_Affinity_ev	-8.585
PM7_Ionization_Energy_ev	2.851
PM7_Energy_Gap_ev	11.436
PM7_Global_Hardness_ev	5.718
PM7_Global_Softness_ev	0.17488632388947184
PM7_Chemical_Potential_ev	2.867
PM7_Electronigativity_ev	-2.867
PM7_Back_Donation_Energy_ev	-1.4295
PM7_Electrophilicity_ev	0.7187555963623644
OPENEYE_Name	2-[2-(carboxylatomethylamino)ethylamino]acetate
SMILES	C(=O)(CNCCNCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CNCCNCC(=O)O
InChI	1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-2/fC6H10N2O4/q-2
InChI_3D	1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,9,11,10,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:22nCCCCCCNNO-O-OOHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-6.0622,0;-.5,-.866,0;0,-5.1962,0;-.5,-2.5981,0;0,-3.4641,0;-1,-1.7321,0;.5,-4.3301,0;-.5,.866,0;0,-6.9282,0;1,0,0;-1.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.433,-4.9462,0;.433,-5.4462,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-1.5,-1.7321,0;1,-4.3301,0;
Duplicates	DB17161_m4_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17161_m4_p0.sdf