CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32809_s0_p0 (10398)

Formula C₅H₉NO₅

MW 163.13

InChIKey LKZIEAUIOCGXBY-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.16

logP -1.0658

PSA 120.85

MR 33.5618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.26288

PM7_Total_Energy_ev -2399.23747

PM7_Electronic_Energy_ev -11327.32421

PM7_Dipole_Debye 3.19891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 177.95

PM7_COSMO_Volue_cubic_ang 179.75

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 2.4651659000092927

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-pentanedioic acid

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

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

InChI 1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1

AuxInfo 1/1/N:3,5,1,4,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:3,5,1,4,2,6,11,9,7,10,8/rA:20cCCCCCNOOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s4;d1;d2;s1;s2;s5;s3;s3;s4;s5;s6;s6;s9;s10;s11;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;.299,-1.9821,0;

Duplicates ChEBI32809_s0_p0;ChEBI48063_p0;ChEBI48064_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.sdf

Formula	C₅H₉NO₅
MW	163.13
InChIKey	LKZIEAUIOCGXBY-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.16
logP	-1.0658
PSA	120.85
MR	33.5618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.26288
PM7_Total_Energy_ev	-2399.23747
PM7_Electronic_Energy_ev	-11327.32421
PM7_Dipole_Debye	3.19891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	177.95
PM7_COSMO_Volue_cubic_ang	179.75
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	2.4651659000092927
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-pentanedioic acid
SMILES	C(=O)(CC(C(C(=O)O)N)O)O
Canonical_SMILES	OC(=O)C[C@@H]([C@@H](C(=O)O)N)O
InChI	1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1
AuxInfo	1/1/N:3,5,1,4,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:3,5,1,4,2,6,11,9,7,10,8/rA:20cCCCCCNOOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s4;d1;d2;s1;s2;s5;s3;s3;s4;s5;s6;s6;s9;s10;s11;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;.299,-1.9821,0;
Duplicates	ChEBI32809_s0_p0;ChEBI48063_p0;ChEBI48064_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32809_s0_p0.sdf