CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27453_t0 (7613)

Formula C₆H₁₀O₆

MW 178.14

InChIKey APIQNBNBIICCON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -3.0132

PSA 107.22

MR 34.7742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.49889

PM7_Total_Energy_ev -2643.05993

PM7_Electronic_Energy_ev -13410.95067

PM7_Dipole_Debye 3.63005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.497

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 187.67

PM7_COSMO_Volue_cubic_ang 191.81

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 10.497

PM7_Energy_Gap_ev 9.954

PM7_Global_Hardness_ev 4.977

PM7_Global_Softness_ev 0.20092425155716295

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -1.24425

PM7_Electrophilicity_ev 3.061121157323689

OPENEYE_Name (2~{R},3~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-one

SMILES C1(=O)C(C(OC(C1O)O)CO)O

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

InChI 1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2

InChI_3D 1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,12,9,7,10,11,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4;d1;s4s5;s2;s3;s5;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,-1,0;0,2.0104,0;-1.2077,-.4429,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6999,-.5306,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates ChEBI27453_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	APIQNBNBIICCON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-3.0132
PSA	107.22
MR	34.7742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.49889
PM7_Total_Energy_ev	-2643.05993
PM7_Electronic_Energy_ev	-13410.95067
PM7_Dipole_Debye	3.63005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.497
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	187.67
PM7_COSMO_Volue_cubic_ang	191.81
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	10.497
PM7_Energy_Gap_ev	9.954
PM7_Global_Hardness_ev	4.977
PM7_Global_Softness_ev	0.20092425155716295
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-1.24425
PM7_Electrophilicity_ev	3.061121157323689
OPENEYE_Name	(2~{R},3~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-one
SMILES	C1(=O)C(C(OC(C1O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H](C(=O)[C@H]1O)O
InChI	1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2
InChI_3D	1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,12,9,7,10,11,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4;d1;s4s5;s2;s3;s5;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,-1,0;0,2.0104,0;-1.2077,-.4429,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6999,-.5306,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	ChEBI27453_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27453_t0.sdf