CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17242_s0_t0 (6245)

Formula C₆H₆O₆

MW 174.11

InChIKey SBJKKFFYIZUCET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP -2.5968

PSA 100.9

MR 32.8506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.26505

PM7_Total_Energy_ev -2588.32208

PM7_Electronic_Energy_ev -12193.65295

PM7_Dipole_Debye 5.50627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -1.774

PM7_COSMO_Area_square_ang 178.62

PM7_COSMO_Volue_cubic_ang 178.69

PM7_Electron_Affinity_ev 1.774

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -5.931

PM7_Electronigativity_ev 5.931

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 4.231027303343757

OPENEYE_Name (5~{S})-5-[(1~{R})-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione

SMILES C1(=O)C(=O)C(OC1=O)C(CO)O

Canonical_SMILES OC[C@H]([C@@H]1OC(=O)C(=O)C1=O)O

InChI 1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2

InChI_3D 1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1

AuxInfo 1/0/N:5,6,2,1,4,3,11,12,8,7,9,10/rA:18cCCCCCCOOOOOOHHHHHH/rB:s1;s1;s2;;s4s5;d1;d2;d3;s3s4;s5;s6;s4;s5;s5;s6;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;3.1918,4.1974,0;3.0554,1.9655,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates ChEBI17242_s0_t0;ChEBI27956_t0;ChEBI178008_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.sdf

Formula	C₆H₆O₆
MW	174.11
InChIKey	SBJKKFFYIZUCET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	-2.5968
PSA	100.9
MR	32.8506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.26505
PM7_Total_Energy_ev	-2588.32208
PM7_Electronic_Energy_ev	-12193.65295
PM7_Dipole_Debye	5.50627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-1.774
PM7_COSMO_Area_square_ang	178.62
PM7_COSMO_Volue_cubic_ang	178.69
PM7_Electron_Affinity_ev	1.774
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-5.931
PM7_Electronigativity_ev	5.931
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	4.231027303343757
OPENEYE_Name	(5~{S})-5-[(1~{R})-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione
SMILES	C1(=O)C(=O)C(OC1=O)C(CO)O
Canonical_SMILES	OC[C@H]([C@@H]1OC(=O)C(=O)C1=O)O
InChI	1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
InChI_3D	1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1
AuxInfo	1/0/N:5,6,2,1,4,3,11,12,8,7,9,10/rA:18cCCCCCCOOOOOOHHHHHH/rB:s1;s1;s2;;s4s5;d1;d2;d3;s3s4;s5;s6;s4;s5;s5;s6;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;3.1918,4.1974,0;3.0554,1.9655,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	ChEBI17242_s0_t0;ChEBI27956_t0;ChEBI178008_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17242_s0_t0.sdf