CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35908 (11676)

Formula C₅H₈NO₃

MW 130.12

InChIKey GTFMAONWNTUZEW-MZNBXUHANA-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 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.4269

PSA 80.39

MR 30.8282

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.21182

PM7_Total_Energy_ev -1796.88721

PM7_Electronic_Energy_ev -7418.64244

PM7_Dipole_Debye 15.95413

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.412

PM7_LUMO_Energy_ev 3.903

PM7_COSMO_Area_square_ang 166

PM7_COSMO_Volue_cubic_ang 157.01

PM7_Electron_Affinity_ev -3.903

PM7_Ionization_Energy_ev 4.412

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -0.2545

PM7_Electronigativity_ev 0.2545

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 0.00778956704750451

OPENEYE_Name 5-amino-5-oxo-pentanoate

SMILES C(=O)(CCCC(=O)[O-])N

Canonical_SMILES NC(=O)CCCC(=O)O

InChI 1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1/fC5H8NO3/h6H2/q-1

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

AuxInfo 1/1/N:5,3,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI35908

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.sdf

Formula	C₅H₈NO₃
MW	130.12
InChIKey	GTFMAONWNTUZEW-MZNBXUHANA-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	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.4269
PSA	80.39
MR	30.8282
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.21182
PM7_Total_Energy_ev	-1796.88721
PM7_Electronic_Energy_ev	-7418.64244
PM7_Dipole_Debye	15.95413
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.412
PM7_LUMO_Energy_ev	3.903
PM7_COSMO_Area_square_ang	166
PM7_COSMO_Volue_cubic_ang	157.01
PM7_Electron_Affinity_ev	-3.903
PM7_Ionization_Energy_ev	4.412
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-0.2545
PM7_Electronigativity_ev	0.2545
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	0.00778956704750451
OPENEYE_Name	5-amino-5-oxo-pentanoate
SMILES	C(=O)(CCCC(=O)[O-])N
Canonical_SMILES	NC(=O)CCCC(=O)O
InChI	1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1/fC5H8NO3/h6H2/q-1
InChI_3D	1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
AuxInfo	1/1/N:5,3,4,1,2,6,8,7,9/E:(8,9)/F:m/E:m/rA:17nCCCCCNO-OOHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI35908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35908.sdf