CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15914_s0_p0 (5264)

Formula C₅H₉NO₃

MW 131.13

InChIKey QUCHWTCTBHQQDU-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 4

Unbranched_Chain 1

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 -3.79

logP 0.0777

PSA 80.39

MR 30.8282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.3023

PM7_Total_Energy_ev -1808.2903

PM7_Electronic_Energy_ev -8055.93928

PM7_Dipole_Debye 3.65077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.44

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 162.32

PM7_COSMO_Volue_cubic_ang 160.23

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 10.44

PM7_Energy_Gap_ev 10.794

PM7_Global_Hardness_ev 5.397

PM7_Global_Softness_ev 0.1852881230313137

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.34925

PM7_Electrophilicity_ev 2.356109783212896

OPENEYE_Name (2~{R})-2-amino-4-oxo-pentanoic acid

SMILES C(=O)(C)CC(C(=O)O)N

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

InChI 1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/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;s1;s2s4;s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;.7321,1.7321,0;-.134,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-2,2.5981,0;-1.25,3.0311,0;.299,3.4821,0;

Duplicates ChEBI15914_s0_p0;ChEBI136679_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	QUCHWTCTBHQQDU-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	4
Unbranched_Chain	1
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	-3.79
logP	0.0777
PSA	80.39
MR	30.8282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.3023
PM7_Total_Energy_ev	-1808.2903
PM7_Electronic_Energy_ev	-8055.93928
PM7_Dipole_Debye	3.65077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.44
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	162.32
PM7_COSMO_Volue_cubic_ang	160.23
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	10.44
PM7_Energy_Gap_ev	10.794
PM7_Global_Hardness_ev	5.397
PM7_Global_Softness_ev	0.1852881230313137
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.34925
PM7_Electrophilicity_ev	2.356109783212896
OPENEYE_Name	(2~{R})-2-amino-4-oxo-pentanoic acid
SMILES	C(=O)(C)CC(C(=O)O)N
Canonical_SMILES	CC(=O)C[C@H](C(=O)O)N
InChI	1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/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;s1;s2s4;s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;.7321,1.7321,0;-.134,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-2,2.5981,0;-1.25,3.0311,0;.299,3.4821,0;
Duplicates	ChEBI15914_s0_p0;ChEBI136679_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15914_s0_p0.sdf