CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1241_p0 (303)

Formula C₅H₉NO₄

MW 147.13

InChIKey ICMJZHFYQVZYQN-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP -0.9499

PSA 100.62

MR 31.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.88026

PM7_Total_Energy_ev -2103.09409

PM7_Electronic_Energy_ev -9423.58215

PM7_Dipole_Debye 2.8801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 174.24

PM7_COSMO_Volue_cubic_ang 169.79

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -5.578

PM7_Electronigativity_ev 5.578

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 3.5437453302961277

OPENEYE_Name (4~{R})-5-amino-4-hydroxy-2-oxo-pentanoic acid

SMILES C(=O)(C(=O)O)CC(CN)O

Canonical_SMILES NC[C@@H](CC(=O)C(=O)O)O

InChI 1/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:3,4,5,1,2,6,10,7,8,9/E:(9,10)/F:3,4,5,1,2,6,10,7,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:s1;s1;;s3s4;s4;d1;d2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s9;s10;/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;-.134,2.2321,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-1.75,3.8971,0;-2.5,3.4641,0;-.25,-2.1651,0;.299,1.9821,0;

Duplicates ChEBI1241_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	ICMJZHFYQVZYQN-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	-0.9499
PSA	100.62
MR	31.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.88026
PM7_Total_Energy_ev	-2103.09409
PM7_Electronic_Energy_ev	-9423.58215
PM7_Dipole_Debye	2.8801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	174.24
PM7_COSMO_Volue_cubic_ang	169.79
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-5.578
PM7_Electronigativity_ev	5.578
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	3.5437453302961277
OPENEYE_Name	(4~{R})-5-amino-4-hydroxy-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CC(CN)O
Canonical_SMILES	NC[C@@H](CC(=O)C(=O)O)O
InChI	1/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,10,7,8,9/E:(9,10)/F:3,4,5,1,2,6,10,7,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:s1;s1;;s3s4;s4;d1;d2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s9;s10;/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;-.134,2.2321,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-1.75,3.8971,0;-2.5,3.4641,0;-.25,-2.1651,0;.299,1.9821,0;
Duplicates	ChEBI1241_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1241_p0.sdf