CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17738 (6593)

Formula C₆H₈NO₄

MW 158.13

InChIKey MOIJYNHJLPUMNX-GTYGPGSDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -0.4428

PSA 83.47

MR 35.9295

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.02541

PM7_Total_Energy_ev -2214.59908

PM7_Electronic_Energy_ev -9863.74103

PM7_Dipole_Debye 16.89495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.645

PM7_LUMO_Energy_ev 3.834

PM7_COSMO_Area_square_ang 189.33

PM7_COSMO_Volue_cubic_ang 183.95

PM7_Electron_Affinity_ev -3.834

PM7_Ionization_Energy_ev 4.645

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -0.4055

PM7_Electronigativity_ev 0.4055

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 0.0193926465385069

OPENEYE_Name 5-(methylamino)-2,5-dioxo-pentanoate

SMILES C(=O)(C(=O)[O-])CCC(=O)NC

Canonical_SMILES CNC(=O)CCC(=O)C(=O)O

InChI 1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1

InChI_3D 1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)

AuxInfo 1/1/N:4,5,6,1,3,2,7,9,11,8,10/E:(10,11)/F:m/E:m/rA:19nCCCCCCNO-OOOHHHHHHHH/rB:s1;;;s1;s3s5;s3s4;s2;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2.75,2.1651,0;

Duplicates ChEBI17738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.sdf

Formula	C₆H₈NO₄
MW	158.13
InChIKey	MOIJYNHJLPUMNX-GTYGPGSDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-0.4428
PSA	83.47
MR	35.9295
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.02541
PM7_Total_Energy_ev	-2214.59908
PM7_Electronic_Energy_ev	-9863.74103
PM7_Dipole_Debye	16.89495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.645
PM7_LUMO_Energy_ev	3.834
PM7_COSMO_Area_square_ang	189.33
PM7_COSMO_Volue_cubic_ang	183.95
PM7_Electron_Affinity_ev	-3.834
PM7_Ionization_Energy_ev	4.645
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-0.4055
PM7_Electronigativity_ev	0.4055
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	0.0193926465385069
OPENEYE_Name	5-(methylamino)-2,5-dioxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCC(=O)NC
Canonical_SMILES	CNC(=O)CCC(=O)C(=O)O
InChI	1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1
InChI_3D	1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)
AuxInfo	1/1/N:4,5,6,1,3,2,7,9,11,8,10/E:(10,11)/F:m/E:m/rA:19nCCCCCCNO-OOOHHHHHHHH/rB:s1;;;s1;s3s5;s3s4;s2;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2.75,2.1651,0;
Duplicates	ChEBI17738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17738.sdf