CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49268_p0 (14215)

Formula C₅H₉NO₃

MW 131.13

InChIKey BWHGMFYTDQEALD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP 0.0793

PSA 80.39

MR 30.8282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.80066

PM7_Total_Energy_ev -1807.72153

PM7_Electronic_Energy_ev -7694.36089

PM7_Dipole_Debye 2.64715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 168.54

PM7_COSMO_Volue_cubic_ang 159.09

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 3.1615087326466638

OPENEYE_Name 5-amino-2-oxo-pentanoic acid

SMILES C(=O)(C(=O)O)CCCN

Canonical_SMILES NCCCC(=O)C(=O)O

InChI 1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.8971,0;-2.5,3.4641,0;-.25,-2.1651,0;

Duplicates ChEBI49268_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	BWHGMFYTDQEALD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	0.0793
PSA	80.39
MR	30.8282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.80066
PM7_Total_Energy_ev	-1807.72153
PM7_Electronic_Energy_ev	-7694.36089
PM7_Dipole_Debye	2.64715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	168.54
PM7_COSMO_Volue_cubic_ang	159.09
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	3.1615087326466638
OPENEYE_Name	5-amino-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CCCN
Canonical_SMILES	NCCCC(=O)C(=O)O
InChI	1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.8971,0;-2.5,3.4641,0;-.25,-2.1651,0;
Duplicates	ChEBI49268_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49268_p0.sdf