CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191526_s0_p7 (105317)

Formula C₅H₁₀N₂O₄

MW 162.15

InChIKey VTJRNXQBJNWLRA-KHDUUPFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.98

logP -2.3819

PSA 128.26

MR 35.9551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.57003

PM7_Total_Energy_ev -2302.82005

PM7_Electronic_Energy_ev -11320.12922

PM7_Dipole_Debye 9.06422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 177.01

PM7_COSMO_Volue_cubic_ang 179.81

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 10.065

PM7_Global_Hardness_ev 5.0325

PM7_Global_Softness_ev 0.19870839542970692

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.258125

PM7_Electrophilicity_ev 2.563469473422752

OPENEYE_Name (2~{R},4~{S})-5-amino-2-azaniumyl-4-hydroxy-5-oxo-pentanoate

SMILES C(=O)(C(CC(C(=O)[O-])[NH3+])O)N

Canonical_SMILES O[C@H](C(=O)N)C[C@H](C(=O)O)[NH3+]

InChI 1/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/f/h6H,7H2

InChI_3D 1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/p+1/t2-,3+/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,7,6,11,8,9,10/E:(10,11)/F:m/E:m/rA:21cCCCCCNN+OOO-OHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s5;d1;d2;s2;s4;s3;s3;s4;s5;s6;s6;s7;s7;s11;s7;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.799,-1.116,0;-2.25,-3.8971,0;

Duplicates ChEBI191526_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.sdf

Formula	C₅H₁₀N₂O₄
MW	162.15
InChIKey	VTJRNXQBJNWLRA-KHDUUPFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.98
logP	-2.3819
PSA	128.26
MR	35.9551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.57003
PM7_Total_Energy_ev	-2302.82005
PM7_Electronic_Energy_ev	-11320.12922
PM7_Dipole_Debye	9.06422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	177.01
PM7_COSMO_Volue_cubic_ang	179.81
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	10.065
PM7_Global_Hardness_ev	5.0325
PM7_Global_Softness_ev	0.19870839542970692
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.258125
PM7_Electrophilicity_ev	2.563469473422752
OPENEYE_Name	(2~{R},4~{S})-5-amino-2-azaniumyl-4-hydroxy-5-oxo-pentanoate
SMILES	C(=O)(C(CC(C(=O)[O-])[NH3+])O)N
Canonical_SMILES	O[C@H](C(=O)N)C[C@H](C(=O)O)[NH3+]
InChI	1/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/f/h6H,7H2
InChI_3D	1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,7,6,11,8,9,10/E:(10,11)/F:m/E:m/rA:21cCCCCCNN+OOO-OHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s5;d1;d2;s2;s4;s3;s3;s4;s5;s6;s6;s7;s7;s11;s7;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.799,-1.116,0;-2.25,-3.8971,0;
Duplicates	ChEBI191526_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191526_s0_p7.sdf