CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27809_p0 (7843)

Formula C₅H₉NO₄

MW 147.13

InChIKey XCXUZPXOFFRGGP-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 2

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 -4.43

logP -0.9515

PSA 100.62

MR 31.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.9326

PM7_Total_Energy_ev -2103.0164

PM7_Electronic_Energy_ev -9541.80671

PM7_Dipole_Debye 2.28509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 172.68

PM7_COSMO_Volue_cubic_ang 171.59

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 10.189

PM7_Global_Hardness_ev 5.0945

PM7_Global_Softness_ev 0.19629011679261948

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.273625

PM7_Electrophilicity_ev 2.713889709490627

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

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

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

InChI 1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,1,4,5,2,6,7,10,8,9/E:(9,10)/F:3,1,4,5,2,6,7,10,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1s3;s2s3;s5;d1;d2;s2;s4;s1;s3;s3;s4;s5;s6;s6;s9;s10;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;.799,-1.116,0;

Duplicates ChEBI27809_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	XCXUZPXOFFRGGP-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	2
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	-4.43
logP	-0.9515
PSA	100.62
MR	31.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.9326
PM7_Total_Energy_ev	-2103.0164
PM7_Electronic_Energy_ev	-9541.80671
PM7_Dipole_Debye	2.28509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	172.68
PM7_COSMO_Volue_cubic_ang	171.59
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	10.189
PM7_Global_Hardness_ev	5.0945
PM7_Global_Softness_ev	0.19629011679261948
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.273625
PM7_Electrophilicity_ev	2.713889709490627
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-hydroxy-5-oxo-pentanoic acid
SMILES	C(=O)C(CC(C(=O)O)N)O
Canonical_SMILES	O=C[C@@H](C[C@@H](C(=O)O)N)O
InChI	1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,1,4,5,2,6,7,10,8,9/E:(9,10)/F:3,1,4,5,2,6,7,10,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1s3;s2s3;s5;d1;d2;s2;s4;s1;s3;s3;s4;s5;s6;s6;s9;s10;/rC:;-.634,-3.0981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;.799,-1.116,0;
Duplicates	ChEBI27809_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27809_p0.sdf