CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17572_p7 (6473)

Formula C₅H₉NO₃

MW 131.13

InChIKey BWHGMFYTDQEALD-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP -1.3378

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.66262

PM7_Total_Energy_ev -1805.11323

PM7_Electronic_Energy_ev -7707.31649

PM7_Dipole_Debye 29.42775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.267

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 168.49

PM7_COSMO_Volue_cubic_ang 159.68

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 7.267

PM7_Energy_Gap_ev 5.533

PM7_Global_Hardness_ev 2.7665

PM7_Global_Softness_ev 0.3614675582866438

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.691625

PM7_Electrophilicity_ev 3.660672374841858

OPENEYE_Name 5-azaniumyl-2-oxo-pentanoate

SMILES C(=O)(C(=O)[O-])CCC[NH3+]

Canonical_SMILES OC(=O)C(=O)CCC[NH3+]

InChI 1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p+1

AuxInfo 1/1/N:4,3,5,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+O-OOHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;

Duplicates ChEBI17572_p7;ChEBI49268_p7;ChEBI58802

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	BWHGMFYTDQEALD-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	-1.3378
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.66262
PM7_Total_Energy_ev	-1805.11323
PM7_Electronic_Energy_ev	-7707.31649
PM7_Dipole_Debye	29.42775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.267
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	168.49
PM7_COSMO_Volue_cubic_ang	159.68
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	7.267
PM7_Energy_Gap_ev	5.533
PM7_Global_Hardness_ev	2.7665
PM7_Global_Softness_ev	0.3614675582866438
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.691625
PM7_Electrophilicity_ev	3.660672374841858
OPENEYE_Name	5-azaniumyl-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCC[NH3+]
Canonical_SMILES	OC(=O)C(=O)CCC[NH3+]
InChI	1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p+1
AuxInfo	1/1/N:4,3,5,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCN+O-OOHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;
Duplicates	ChEBI17572_p7;ChEBI49268_p7;ChEBI58802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17572_p7.sdf