CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1241_p7 (304)

Formula C₅H₉NO₄

MW 147.13

InChIKey ICMJZHFYQVZYQN-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -2.367

PSA 102.24

MR 33.2477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.61486

PM7_Total_Energy_ev -2102.03149

PM7_Electronic_Energy_ev -9756.03342

PM7_Dipole_Debye 11.49297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 165.68

PM7_COSMO_Volue_cubic_ang 166.06

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.1803161553740895

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

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

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

InChI 1/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/f/h6H

InChI_3D 1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/p+1/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,10,7,8,9/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:s1;s1;;s3s4;s4;d1;d2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s10;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.866,.7321,0;-2.25,3.8971,0;

Duplicates ChEBI1241_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	ICMJZHFYQVZYQN-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-2.367
PSA	102.24
MR	33.2477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.61486
PM7_Total_Energy_ev	-2102.03149
PM7_Electronic_Energy_ev	-9756.03342
PM7_Dipole_Debye	11.49297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	165.68
PM7_COSMO_Volue_cubic_ang	166.06
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.1803161553740895
OPENEYE_Name	(4~{R})-5-azaniumyl-4-hydroxy-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CC(C[NH3+])O
Canonical_SMILES	O[C@@H](C[NH3+])CC(=O)C(=O)O
InChI	1/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/f/h6H
InChI_3D	1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/p+1/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,10,7,8,9/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:s1;s1;;s3s4;s4;d1;d2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s10;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.866,.7321,0;-2.25,3.8971,0;
Duplicates	ChEBI1241_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p7.sdf