CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28326_t1 (8157)

Formula C₅H₇O₆

MW 163.11

InChIKey QZYAORZCUBIGES-PQRIKPQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.2482

PSA 118.22

MR 32.914

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.94955

PM7_Total_Energy_ev -2482.26002

PM7_Electronic_Energy_ev -11322.96171

PM7_Dipole_Debye 6.72891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.029

PM7_LUMO_Energy_ev 4.437

PM7_COSMO_Area_square_ang 167.64

PM7_COSMO_Volue_cubic_ang 168.39

PM7_Electron_Affinity_ev -4.437

PM7_Ionization_Energy_ev 5.029

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -0.296

PM7_Electronigativity_ev 0.296

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 0.009255863088949927

OPENEYE_Name (~{Z},4~{R})-2,3,4,5-tetrahydroxypent-2-enoate

SMILES C(=C(C(CO)O)O)(C(=O)[O-])O

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

InChI 1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2,6-9H,1H2,(H,10,11)/p-1/fC5H7O6/q-1

InChI_3D 1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2,6-9H,1H2,(H,10,11)/b4-3-/t2-/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,9,11,10,7,6,8/E:(10,11)/F:m/E:m/rA:18cCCCCCOOO-OOOHHHHHHH/rB:s1;;w1;s3s4;d2;s1;s2;s3;s4;s5;s3;s3;s5;s7;s9;s10;s11;/rC:;-.5,-.866,0;2,1.7321,0;1,0,0;1.5,.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,2.5981,0;1.5,-.866,0;2.366,.366,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;-.25,1.299,0;2.25,3.0311,0;1.25,-1.299,0;2.366,-.134,0;

Duplicates ChEBI28326_t1;ChEBI140287_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.sdf

Formula	C₅H₇O₆
MW	163.11
InChIKey	QZYAORZCUBIGES-PQRIKPQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.2482
PSA	118.22
MR	32.914
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.94955
PM7_Total_Energy_ev	-2482.26002
PM7_Electronic_Energy_ev	-11322.96171
PM7_Dipole_Debye	6.72891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.029
PM7_LUMO_Energy_ev	4.437
PM7_COSMO_Area_square_ang	167.64
PM7_COSMO_Volue_cubic_ang	168.39
PM7_Electron_Affinity_ev	-4.437
PM7_Ionization_Energy_ev	5.029
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-0.296
PM7_Electronigativity_ev	0.296
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	0.009255863088949927
OPENEYE_Name	(~{Z},4~{R})-2,3,4,5-tetrahydroxypent-2-enoate
SMILES	C(=C(C(CO)O)O)(C(=O)[O-])O
Canonical_SMILES	OC[C@H](/C(=C(C(=O)O)/O)/O)O
InChI	1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2,6-9H,1H2,(H,10,11)/p-1/fC5H7O6/q-1
InChI_3D	1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2,6-9H,1H2,(H,10,11)/b4-3-/t2-/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,9,11,10,7,6,8/E:(10,11)/F:m/E:m/rA:18cCCCCCOOO-OOOHHHHHHH/rB:s1;;w1;s3s4;d2;s1;s2;s3;s4;s5;s3;s3;s5;s7;s9;s10;s11;/rC:;-.5,-.866,0;2,1.7321,0;1,0,0;1.5,.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,2.5981,0;1.5,-.866,0;2.366,.366,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;-.25,1.299,0;2.25,3.0311,0;1.25,-1.299,0;2.366,-.134,0;
Duplicates	ChEBI28326_t1;ChEBI140287_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t1.sdf