CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12109_p0 (4836)

Formula C₅H₈NO₃

MW 130.12

InChIKey ZGXJTSGNIOSYLO-OFOZTEQYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.0793

PSA 80.39

MR 30.8282

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.55815

PM7_Total_Energy_ev -1796.44135

PM7_Electronic_Energy_ev -7740.56551

PM7_Dipole_Debye 8.64695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.724

PM7_LUMO_Energy_ev 3.946

PM7_COSMO_Area_square_ang 158.93

PM7_COSMO_Volue_cubic_ang 156.3

PM7_Electron_Affinity_ev -3.946

PM7_Ionization_Energy_ev 4.724

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -0.389

PM7_Electronigativity_ev 0.389

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 0.017453402537485584

OPENEYE_Name 5-amino-4-oxo-pentanoate

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

Canonical_SMILES NCC(=O)CCC(=O)O

InChI 1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1

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

AuxInfo 1/1/N:3,5,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:;s1;s1;s2s3;s4;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.7321,0;-.75,2.1651,0;

Duplicates ChEBI12109_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.sdf

Formula	C₅H₈NO₃
MW	130.12
InChIKey	ZGXJTSGNIOSYLO-OFOZTEQYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.0793
PSA	80.39
MR	30.8282
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.55815
PM7_Total_Energy_ev	-1796.44135
PM7_Electronic_Energy_ev	-7740.56551
PM7_Dipole_Debye	8.64695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.724
PM7_LUMO_Energy_ev	3.946
PM7_COSMO_Area_square_ang	158.93
PM7_COSMO_Volue_cubic_ang	156.3
PM7_Electron_Affinity_ev	-3.946
PM7_Ionization_Energy_ev	4.724
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-0.389
PM7_Electronigativity_ev	0.389
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	0.017453402537485584
OPENEYE_Name	5-amino-4-oxo-pentanoate
SMILES	C(=O)(CCC(=O)[O-])CN
Canonical_SMILES	NCC(=O)CCC(=O)O
InChI	1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1
InChI_3D	1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
AuxInfo	1/1/N:3,5,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:;s1;s1;s2s3;s4;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,1.7321,0;-.75,2.1651,0;
Duplicates	ChEBI12109_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12109_p0.sdf