CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37041 (11995)

Formula C₆H₉NO₄

MW 159.14

InChIKey MOIJYNHJLPUMNX-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -0.4428

PSA 83.47

MR 35.9295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.36835

PM7_Total_Energy_ev -2226.29153

PM7_Electronic_Energy_ev -10119.4996

PM7_Dipole_Debye 3.16839

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 191.4

PM7_COSMO_Volue_cubic_ang 185.32

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 3.2183143203883495

OPENEYE_Name 5-(methylamino)-2,5-dioxo-pentanoic acid

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)/f/h7,10H

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:4,5,6,1,3,2,7,8,10,9,11/E:(10,11)/F:4,5,6,1,3,2,7,8,10,11,9/rA:20nCCCCCCNOOOOHHHHHHHHH/rB:s1;;;s1;s3s5;s3s4;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s11;/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;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-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;-.25,-2.1651,0;

Duplicates ChEBI37041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.sdf

Formula	C₆H₉NO₄
MW	159.14
InChIKey	MOIJYNHJLPUMNX-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-0.4428
PSA	83.47
MR	35.9295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.36835
PM7_Total_Energy_ev	-2226.29153
PM7_Electronic_Energy_ev	-10119.4996
PM7_Dipole_Debye	3.16839
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	191.4
PM7_COSMO_Volue_cubic_ang	185.32
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	3.2183143203883495
OPENEYE_Name	5-(methylamino)-2,5-dioxo-pentanoic acid
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)/f/h7,10H
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:4,5,6,1,3,2,7,8,10,9,11/E:(10,11)/F:4,5,6,1,3,2,7,8,10,11,9/rA:20nCCCCCCNOOOOHHHHHHHHH/rB:s1;;;s1;s3s5;s3s4;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s11;/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;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-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;-.25,-2.1651,0;
Duplicates	ChEBI37041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37041.sdf