CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191613_s0_p7 (105392)

Formula C₅H₈NO₆

MW 178.12

InChIKey SODSBJHVKSGOIZ-VIQXOGJTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.81

logP -3.5121

PSA 142.7

MR 35.9813

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.3721

PM7_Total_Energy_ev -2682.83682

PM7_Electronic_Energy_ev -13324.06883

PM7_Dipole_Debye 5.58691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.182

PM7_LUMO_Energy_ev 4.315

PM7_COSMO_Area_square_ang 173.44

PM7_COSMO_Volue_cubic_ang 180.95

PM7_Electron_Affinity_ev -4.315

PM7_Ionization_Energy_ev 6.182

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -0.9335

PM7_Electronigativity_ev 0.9335

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 0.08301631418500524

OPENEYE_Name (2~{R},3~{S},4~{R})-2-azaniumyl-3,4-dihydroxy-pentanedioate

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

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

InChI 1/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/p-1/fC5H8NO6/h6H/q-1

InChI_3D 1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/p+1/t1-,2+,3-/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:m/E:m/rA:20cCCCCCN+OOO-O-OOHHHHHHHH/rB:;s1;s2;s3s4;s3;d1;d2;s1;s2;s4;s5;s3;s4;s5;s6;s6;s11;s12;s6;/rC:;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-3.366,0;1.7321,-1,0;-.134,-2.2321,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;2.2321,-1,0;-.634,-2.2321,0;-1.799,-.116,0;

Duplicates ChEBI191613_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.sdf

Formula	C₅H₈NO₆
MW	178.12
InChIKey	SODSBJHVKSGOIZ-VIQXOGJTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.81
logP	-3.5121
PSA	142.7
MR	35.9813
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.3721
PM7_Total_Energy_ev	-2682.83682
PM7_Electronic_Energy_ev	-13324.06883
PM7_Dipole_Debye	5.58691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.182
PM7_LUMO_Energy_ev	4.315
PM7_COSMO_Area_square_ang	173.44
PM7_COSMO_Volue_cubic_ang	180.95
PM7_Electron_Affinity_ev	-4.315
PM7_Ionization_Energy_ev	6.182
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-0.9335
PM7_Electronigativity_ev	0.9335
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	0.08301631418500524
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-azaniumyl-3,4-dihydroxy-pentanedioate
SMILES	C(=O)(C(C(C(C(=O)[O-])O)O)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([C@H]([C@H](C(=O)O)[NH3+])O)O
InChI	1/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/p-1/fC5H8NO6/h6H/q-1
InChI_3D	1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/p+1/t1-,2+,3-/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:m/E:m/rA:20cCCCCCN+OOO-O-OOHHHHHHHH/rB:;s1;s2;s3s4;s3;d1;d2;s1;s2;s4;s5;s3;s4;s5;s6;s6;s11;s12;s6;/rC:;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-3.366,0;1.7321,-1,0;-.134,-2.2321,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;2.2321,-1,0;-.634,-2.2321,0;-1.799,-.116,0;
Duplicates	ChEBI191613_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p7.sdf