CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44079_p0 (13323)

Formula C₅H₁₀N₂O₃

MW 146.15

InChIKey CFRMVEKWKKDNAH-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP -0.3744

PSA 92.42

MR 33.6299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.17852

PM7_Total_Energy_ev -2008.13364

PM7_Electronic_Energy_ev -9502.68552

PM7_Dipole_Debye 4.817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.889

PM7_LUMO_Energy_ev 0.531

PM7_COSMO_Area_square_ang 177.51

PM7_COSMO_Volue_cubic_ang 174.51

PM7_Electron_Affinity_ev -0.531

PM7_Ionization_Energy_ev 9.889

PM7_Energy_Gap_ev 10.42

PM7_Global_Hardness_ev 5.21

PM7_Global_Softness_ev 0.19193857965451055

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.3025

PM7_Electrophilicity_ev 2.101059596928983

OPENEYE_Name (2~{S})-2-amino-4-(methylamino)-4-oxo-butanoic acid

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

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

InChI 1/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10/E:(9,10)/F:3,4,5,1,2,6,7,8,10,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-1,.866,0;-2.299,.0179,0;

Duplicates ChEBI44079_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.sdf

Formula	C₅H₁₀N₂O₃
MW	146.15
InChIKey	CFRMVEKWKKDNAH-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	-0.3744
PSA	92.42
MR	33.6299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.17852
PM7_Total_Energy_ev	-2008.13364
PM7_Electronic_Energy_ev	-9502.68552
PM7_Dipole_Debye	4.817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.889
PM7_LUMO_Energy_ev	0.531
PM7_COSMO_Area_square_ang	177.51
PM7_COSMO_Volue_cubic_ang	174.51
PM7_Electron_Affinity_ev	-0.531
PM7_Ionization_Energy_ev	9.889
PM7_Energy_Gap_ev	10.42
PM7_Global_Hardness_ev	5.21
PM7_Global_Softness_ev	0.19193857965451055
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.3025
PM7_Electrophilicity_ev	2.101059596928983
OPENEYE_Name	(2~{S})-2-amino-4-(methylamino)-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)N)NC
Canonical_SMILES	CNC(=O)C[C@@H](C(=O)O)N
InChI	1/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10/E:(9,10)/F:3,4,5,1,2,6,7,8,10,9/rA:20cCCCCCNNOOOHHHHHHHHHH/rB:;;s1;s2s4;s5;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.7321,-1.7321,0;-1.866,-.2321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-1,.866,0;-2.299,.0179,0;
Duplicates	ChEBI44079_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44079_p0.sdf