CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32851_p0 (10414)

Formula C₅H₁₀NO₂

MW 116.14

InChIKey KZSNJWFQEVHDMF-QIUVVXFONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP 0.7546

PSA 63.32

MR 30.6282

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.70932

PM7_Total_Energy_ev -1528.20844

PM7_Electronic_Energy_ev -6807.83669

PM7_Dipole_Debye 6.94992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.398

PM7_LUMO_Energy_ev 6.925

PM7_COSMO_Area_square_ang 153.39

PM7_COSMO_Volue_cubic_ang 152.6

PM7_Electron_Affinity_ev -6.925

PM7_Ionization_Energy_ev 4.398

PM7_Energy_Gap_ev 11.323

PM7_Global_Hardness_ev 5.6615

PM7_Global_Softness_ev 0.1766316347257794

PM7_Chemical_Potential_ev 1.2635

PM7_Electronigativity_ev -1.2635

PM7_Back_Donation_Energy_ev -1.415375

PM7_Electrophilicity_ev 0.14099021902322706

OPENEYE_Name (2~{S})-2-amino-3-methyl-butanoate

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

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

InChI 1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1

InChI_3D 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:m/E:m/rA:18cCCCCCNO-OHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates ChEBI32851_p0;ChEBI32855_p0;ChEBI32859_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.sdf

Formula	C₅H₁₀NO₂
MW	116.14
InChIKey	KZSNJWFQEVHDMF-QIUVVXFONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	0.7546
PSA	63.32
MR	30.6282
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.70932
PM7_Total_Energy_ev	-1528.20844
PM7_Electronic_Energy_ev	-6807.83669
PM7_Dipole_Debye	6.94992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.398
PM7_LUMO_Energy_ev	6.925
PM7_COSMO_Area_square_ang	153.39
PM7_COSMO_Volue_cubic_ang	152.6
PM7_Electron_Affinity_ev	-6.925
PM7_Ionization_Energy_ev	4.398
PM7_Energy_Gap_ev	11.323
PM7_Global_Hardness_ev	5.6615
PM7_Global_Softness_ev	0.1766316347257794
PM7_Chemical_Potential_ev	1.2635
PM7_Electronigativity_ev	-1.2635
PM7_Back_Donation_Energy_ev	-1.415375
PM7_Electrophilicity_ev	0.14099021902322706
OPENEYE_Name	(2~{S})-2-amino-3-methyl-butanoate
SMILES	C(=O)(C(C(C)C)N)[O-]
Canonical_SMILES	N[C@H](C(=O)O)C(C)C
InChI	1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1
InChI_3D	1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:m/E:m/rA:18cCCCCCNO-OHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	ChEBI32851_p0;ChEBI32855_p0;ChEBI32859_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32851_p0.sdf