CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39067_p0 (12624)

Formula C₆H₁₂NO₄

MW 162.17

InChIKey FSVCELGFZIQNCK-AKFXYIFMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP -1.6424

PSA 81

MR 37.9474

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.46227

PM7_Total_Energy_ev -2267.75828

PM7_Electronic_Energy_ev -11028.37102

PM7_Dipole_Debye 11.4114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.485

PM7_LUMO_Energy_ev 5.107

PM7_COSMO_Area_square_ang 198.29

PM7_COSMO_Volue_cubic_ang 200.29

PM7_Electron_Affinity_ev -5.107

PM7_Ionization_Energy_ev 4.485

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev 0.311

PM7_Electronigativity_ev -0.311

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 0.010083507089241035

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]acetate

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

Canonical_SMILES OCCN(CC(=O)O)CCO

InChI 1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1/fC6H12NO4/q-1

InChI_3D 1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

AuxInfo 1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:23nCCCCCCNO-OOOHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;1,-4.3301,0;-4.25,-2.1651,0;

Duplicates ChEBI39067_p0;ChEBI182771_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.sdf

Formula	C₆H₁₂NO₄
MW	162.17
InChIKey	FSVCELGFZIQNCK-AKFXYIFMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	-1.6424
PSA	81
MR	37.9474
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.46227
PM7_Total_Energy_ev	-2267.75828
PM7_Electronic_Energy_ev	-11028.37102
PM7_Dipole_Debye	11.4114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.485
PM7_LUMO_Energy_ev	5.107
PM7_COSMO_Area_square_ang	198.29
PM7_COSMO_Volue_cubic_ang	200.29
PM7_Electron_Affinity_ev	-5.107
PM7_Ionization_Energy_ev	4.485
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	0.311
PM7_Electronigativity_ev	-0.311
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	0.010083507089241035
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]acetate
SMILES	C(=O)(CN(CCO)CCO)[O-]
Canonical_SMILES	OCCN(CC(=O)O)CCO
InChI	1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1/fC6H12NO4/q-1
InChI_3D	1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
AuxInfo	1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:23nCCCCCCNO-OOOHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;s1;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;1,-4.3301,0;-4.25,-2.1651,0;
Duplicates	ChEBI39067_p0;ChEBI182771_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39067_p0.sdf