CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43739_p0 (13274)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey ALVALNHXAQAJAM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 -3.4

logP 0.3237

PSA 80.39

MR 35.6352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.49502

PM7_Total_Energy_ev -1957.85837

PM7_Electronic_Energy_ev -9375.21578

PM7_Dipole_Debye 2.71988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 178.13

PM7_COSMO_Volue_cubic_ang 182.41

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 2.4409262306880337

OPENEYE_Name (2~{S},4~{R})-2-amino-4-methyl-5-oxo-pentanoic acid

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

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

InChI 1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,1,5,6,2,7,8,9,10/E:(9,10)/F:3,4,1,5,6,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s2;s1;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;/rC:;-2.7321,-.7321,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-2.2321,-1.5981,0;-3.7321,-.7321,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-1.9821,.567,0;-3.0981,1.134,0;-3.5311,.384,0;-3.9821,-1.1651,0;

Duplicates ChEBI43739_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	ALVALNHXAQAJAM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	-3.4
logP	0.3237
PSA	80.39
MR	35.6352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.49502
PM7_Total_Energy_ev	-1957.85837
PM7_Electronic_Energy_ev	-9375.21578
PM7_Dipole_Debye	2.71988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	178.13
PM7_COSMO_Volue_cubic_ang	182.41
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	2.4409262306880337
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-methyl-5-oxo-pentanoic acid
SMILES	C(=O)C(C)CC(C(=O)O)N
Canonical_SMILES	O=C[C@@H](C[C@@H](C(=O)O)N)C
InChI	1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,1,5,6,2,7,8,9,10/E:(9,10)/F:3,4,1,5,6,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s2;s1;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;/rC:;-2.7321,-.7321,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-2.2321,-1.5981,0;-3.7321,-.7321,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-1.9821,.567,0;-3.0981,1.134,0;-3.5311,.384,0;-3.9821,-1.1651,0;
Duplicates	ChEBI43739_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43739_p0.sdf