CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4077_t1 (1652)

Formula C₆H₇O₅

MW 159.12

InChIKey ZWVZELMXEUCRGC-JBTQCWOJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -0.9914

PSA 97.99

MR 34.0352

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.79402

PM7_Total_Energy_ev -2309.69217

PM7_Electronic_Energy_ev -10716.73362

PM7_Dipole_Debye 6.30816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.792

PM7_LUMO_Energy_ev 4.305

PM7_COSMO_Area_square_ang 166.07

PM7_COSMO_Volue_cubic_ang 166.89

PM7_Electron_Affinity_ev -4.305

PM7_Ionization_Energy_ev 3.792

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev 0.2565

PM7_Electronigativity_ev -0.2565

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 0.008125509447943683

OPENEYE_Name (4~{S},5~{R})-2,4,5-trihydroxy-3-oxo-cyclohexen-1-olate

SMILES C1C(=C(C(=O)C(C1O)O)O)[O-]

Canonical_SMILES O[C@@H]1CC(=C(C(=O)[C@H]1O)O)O

InChI 1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7-10H,1H2/p-1/fC6H7O5/h8h/q-1

InChI_3D 1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7-10H,1H2/t2-,4+/m1/s1

AuxInfo 1/1/N:1,4,2,6,3,5,9,8,11,7,10/F:m/rA:18cCCCCCCOO-OOOHHHHHHH/rB:s1;d2;s1;s3;s4s5;s3;s2;s4;d5;s6;s1;s1;s4;s6;s7;s9;s11;/rC:0,1.0052,0;;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;-.8653,-.5013,0;-.26,2.8513,0;2.6003,-.5013,0;2.34,2.6473,0;-.4922,.9174,0;-.1729,1.4744,0;1.1896,1.8953,0;2.2272,.9174,0;1.3005,-1.7475,0;-.0899,3.3214,0;2.8327,2.7322,0;

Duplicates ChEBI4077_t1;ChEBI28446_t1;ChEBI58691_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.sdf

Formula	C₆H₇O₅
MW	159.12
InChIKey	ZWVZELMXEUCRGC-JBTQCWOJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-0.9914
PSA	97.99
MR	34.0352
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.79402
PM7_Total_Energy_ev	-2309.69217
PM7_Electronic_Energy_ev	-10716.73362
PM7_Dipole_Debye	6.30816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.792
PM7_LUMO_Energy_ev	4.305
PM7_COSMO_Area_square_ang	166.07
PM7_COSMO_Volue_cubic_ang	166.89
PM7_Electron_Affinity_ev	-4.305
PM7_Ionization_Energy_ev	3.792
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	0.2565
PM7_Electronigativity_ev	-0.2565
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	0.008125509447943683
OPENEYE_Name	(4~{S},5~{R})-2,4,5-trihydroxy-3-oxo-cyclohexen-1-olate
SMILES	C1C(=C(C(=O)C(C1O)O)O)[O-]
Canonical_SMILES	O[C@@H]1CC(=C(C(=O)[C@H]1O)O)O
InChI	1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7-10H,1H2/p-1/fC6H7O5/h8h/q-1
InChI_3D	1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7-10H,1H2/t2-,4+/m1/s1
AuxInfo	1/1/N:1,4,2,6,3,5,9,8,11,7,10/F:m/rA:18cCCCCCCOO-OOOHHHHHHH/rB:s1;d2;s1;s3;s4s5;s3;s2;s4;d5;s6;s1;s1;s4;s6;s7;s9;s11;/rC:0,1.0052,0;;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;-.8653,-.5013,0;-.26,2.8513,0;2.6003,-.5013,0;2.34,2.6473,0;-.4922,.9174,0;-.1729,1.4744,0;1.1896,1.8953,0;2.2272,.9174,0;1.3005,-1.7475,0;-.0899,3.3214,0;2.8327,2.7322,0;
Duplicates	ChEBI4077_t1;ChEBI28446_t1;ChEBI58691_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4077_t1.sdf