CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28095_s0_p0_t0 (8018)

Formula C₆H₉NO₅

MW 175.14

InChIKey HXWZRYKURKEOSO-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.99

logP -0.4675

PSA 117.69

MR 37.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.85701

PM7_Total_Energy_ev -2521.95981

PM7_Electronic_Energy_ev -11963.84013

PM7_Dipole_Debye 1.63429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 197

PM7_COSMO_Volue_cubic_ang 197.42

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -5.515

PM7_Electronigativity_ev 5.515

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 2.8983442919763673

OPENEYE_Name (2~{R})-2-amino-3-oxo-hexanedioic acid

SMILES C(=O)(CCC(=O)O)C(C(=O)O)N

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

InChI 1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/t5-/m1/s1

AuxInfo 1/1/N:4,5,1,2,6,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,1,2,6,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2s4;s1s3;s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s11;s12;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-2.5,-2.5981,0;-2,1.7321,0;-1,-3.4641,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-1.25,-3.8971,0;-.75,3.0311,0;

Duplicates ChEBI28095_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.sdf

Formula	C₆H₉NO₅
MW	175.14
InChIKey	HXWZRYKURKEOSO-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.99
logP	-0.4675
PSA	117.69
MR	37.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.85701
PM7_Total_Energy_ev	-2521.95981
PM7_Electronic_Energy_ev	-11963.84013
PM7_Dipole_Debye	1.63429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	197
PM7_COSMO_Volue_cubic_ang	197.42
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-5.515
PM7_Electronigativity_ev	5.515
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	2.8983442919763673
OPENEYE_Name	(2~{R})-2-amino-3-oxo-hexanedioic acid
SMILES	C(=O)(CCC(=O)O)C(C(=O)O)N
Canonical_SMILES	OC(=O)CCC(=O)[C@H](C(=O)O)N
InChI	1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/t5-/m1/s1
AuxInfo	1/1/N:4,5,1,2,6,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:4,5,1,2,6,3,7,8,11,9,12,10/rA:21cCCCCCCNOOOOOHHHHHHHHH/rB:;;s1;s2s4;s1s3;s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s7;s7;s11;s12;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-2.5,-2.5981,0;-2,1.7321,0;-1,-3.4641,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;.799,1.116,0;.366,1.866,0;-1.25,-3.8971,0;-.75,3.0311,0;
Duplicates	ChEBI28095_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28095_s0_p0_t0.sdf