CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6331 (2750)

Formula C₅H₈NO₅

MW 162.12

InChIKey HBDWQSHEVMSFGY-GUHIMMNLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.01

logP -2.4829

PSA 122.47

MR 34.8195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.62898

PM7_Total_Energy_ev -2387.59902

PM7_Electronic_Energy_ev -11123.50064

PM7_Dipole_Debye 4.87678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.188

PM7_LUMO_Energy_ev 4.655

PM7_COSMO_Area_square_ang 171.99

PM7_COSMO_Volue_cubic_ang 173.33

PM7_Electron_Affinity_ev -4.655

PM7_Ionization_Energy_ev 6.188

PM7_Energy_Gap_ev 10.843

PM7_Global_Hardness_ev 5.4215

PM7_Global_Softness_ev 0.18445079774970027

PM7_Chemical_Potential_ev -0.7665

PM7_Electronigativity_ev 0.7665

PM7_Back_Donation_Energy_ev -1.355375

PM7_Electrophilicity_ev 0.05418447385409942

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-hydroxy-pentanedioate

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

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

InChI 1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/fC5H8NO5/h6H/q-1

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

AuxInfo 1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCN+O-O-OOOHHHHHHHH/rB:;;s1s3;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s6;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.9821,-3.1651,0;

Duplicates ChEBI6331;ChEBI16338_s0_p7;ChEBI21285_p7;ChEBI32811_s0_p7;ChEBI32812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.sdf

Formula	C₅H₈NO₅
MW	162.12
InChIKey	HBDWQSHEVMSFGY-GUHIMMNLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.01
logP	-2.4829
PSA	122.47
MR	34.8195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.62898
PM7_Total_Energy_ev	-2387.59902
PM7_Electronic_Energy_ev	-11123.50064
PM7_Dipole_Debye	4.87678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.188
PM7_LUMO_Energy_ev	4.655
PM7_COSMO_Area_square_ang	171.99
PM7_COSMO_Volue_cubic_ang	173.33
PM7_Electron_Affinity_ev	-4.655
PM7_Ionization_Energy_ev	6.188
PM7_Energy_Gap_ev	10.843
PM7_Global_Hardness_ev	5.4215
PM7_Global_Softness_ev	0.18445079774970027
PM7_Chemical_Potential_ev	-0.7665
PM7_Electronigativity_ev	0.7665
PM7_Back_Donation_Energy_ev	-1.355375
PM7_Electrophilicity_ev	0.05418447385409942
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-hydroxy-pentanedioate
SMILES	C(=O)(C(CC(C(=O)[O-])O)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H](C[C@@H](C(=O)O)[NH3+])O
InChI	1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/fC5H8NO5/h6H/q-1
InChI_3D	1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p+1/t2-,3+/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:19cCCCCCN+O-O-OOOHHHHHHHH/rB:;;s1s3;s2s3;s4;s1;s2;d1;d2;s5;s3;s3;s4;s5;s6;s6;s6;s11;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;2.9641,-1.866,0;1,0,0;2.0981,-3.366,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.9821,-3.1651,0;
Duplicates	ChEBI6331;ChEBI16338_s0_p7;ChEBI21285_p7;ChEBI32811_s0_p7;ChEBI32812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6331.sdf