CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04388_p0 (4702)

Formula C₅H₉NO₃

MW 131.13

InChIKey KABXUUFDPUOJMW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

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 -3.83

logP 0.0777

PSA 80.39

MR 30.8282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.34704

PM7_Total_Energy_ev -1807.95096

PM7_Electronic_Energy_ev -7893.91407

PM7_Dipole_Debye 3.82236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 163.7

PM7_COSMO_Volue_cubic_ang 159.8

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 10.675

PM7_Global_Hardness_ev 5.3375

PM7_Global_Softness_ev 0.1873536299765808

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.334375

PM7_Electrophilicity_ev 2.4103284543325527

OPENEYE_Name (2~{S})-2-amino-5-oxo-pentanoic acid

SMILES C(=O)CCC(C(=O)O)N

Canonical_SMILES O=CCC[C@@H](C(=O)O)N

InChI 1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;

Duplicates DB04388_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	KABXUUFDPUOJMW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
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	-3.83
logP	0.0777
PSA	80.39
MR	30.8282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.34704
PM7_Total_Energy_ev	-1807.95096
PM7_Electronic_Energy_ev	-7893.91407
PM7_Dipole_Debye	3.82236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	163.7
PM7_COSMO_Volue_cubic_ang	159.8
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	10.675
PM7_Global_Hardness_ev	5.3375
PM7_Global_Softness_ev	0.1873536299765808
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.334375
PM7_Electrophilicity_ev	2.4103284543325527
OPENEYE_Name	(2~{S})-2-amino-5-oxo-pentanoic acid
SMILES	C(=O)CCC(C(=O)O)N
Canonical_SMILES	O=CCC[C@@H](C(=O)O)N
InChI	1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:3,4,1,5,2,6,7,9,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;
Duplicates	DB04388_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p0.sdf