CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28446_t0 (8219)

Formula C₆H₈O₅

MW 160.13

InChIKey SHFQRUVRUBHHRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP -2.389

PSA 94.83

MR 32.7274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.78148

PM7_Total_Energy_ev -2320.97193

PM7_Electronic_Energy_ev -11015.52475

PM7_Dipole_Debye 3.41161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 170.14

PM7_COSMO_Volue_cubic_ang 173.05

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.7145

PM7_Electronigativity_ev 5.7145

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 3.560736042961509

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexane-1,2-dione

SMILES C1(=O)C(=O)C(C(C(C1)O)O)O

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

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

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

AuxInfo 1/0/N:3,5,1,6,2,4,10,7,11,8,9/rA:19cCCCCCCOOOOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;d2;s4;s5;s6;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI28446_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	SHFQRUVRUBHHRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	-2.389
PSA	94.83
MR	32.7274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.78148
PM7_Total_Energy_ev	-2320.97193
PM7_Electronic_Energy_ev	-11015.52475
PM7_Dipole_Debye	3.41161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	170.14
PM7_COSMO_Volue_cubic_ang	173.05
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.7145
PM7_Electronigativity_ev	5.7145
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	3.560736042961509
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexane-1,2-dione
SMILES	C1(=O)C(=O)C(C(C(C1)O)O)O
Canonical_SMILES	O[C@@H]1CC(=O)C(=O)[C@@H]([C@H]1O)O
InChI	1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2
InChI_3D	1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1
AuxInfo	1/0/N:3,5,1,6,2,4,10,7,11,8,9/rA:19cCCCCCCOOOOOHHHHHHHH/rB:s1;s1;s2;s3;s4s5;d1;d2;s4;s5;s6;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI28446_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28446_t0.sdf