CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5711_s0 (2448)

Formula C₆H₁₀O₆

MW 178.14

InChIKey PHOQVHQSTUBQQK-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 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP -3.0132

PSA 107.22

MR 34.7742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.29215

PM7_Total_Energy_ev -2643.46402

PM7_Electronic_Energy_ev -13529.19455

PM7_Dipole_Debye 5.54453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.555

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 184.35

PM7_COSMO_Volue_cubic_ang 189.44

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 10.555

PM7_Energy_Gap_ev 10.859

PM7_Global_Hardness_ev 5.4295

PM7_Global_Softness_ev 0.18417902200939312

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.357375

PM7_Electrophilicity_ev 2.41926054424901

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

SMILES C1(=O)C(C(C(C(O1)CO)O)O)O

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

InChI 1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

InChI_3D 1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4-,5-/m1/s1

AuxInfo 1/0/N:6,5,4,3,2,1,12,11,10,9,7,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s5;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI5711_s0;ChEBI15945;ChEBI16217;ChEBI16609_s0_t1;ChEBI27453_t1;ChEBI55499_s0_t1;ChEBI74105_s0;ChEBI182410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	PHOQVHQSTUBQQK-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	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	-3.0132
PSA	107.22
MR	34.7742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.29215
PM7_Total_Energy_ev	-2643.46402
PM7_Electronic_Energy_ev	-13529.19455
PM7_Dipole_Debye	5.54453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.555
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	184.35
PM7_COSMO_Volue_cubic_ang	189.44
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	10.555
PM7_Energy_Gap_ev	10.859
PM7_Global_Hardness_ev	5.4295
PM7_Global_Softness_ev	0.18417902200939312
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.357375
PM7_Electrophilicity_ev	2.41926054424901
OPENEYE_Name	(3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one
SMILES	C1(=O)C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1OC(=O)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2
InChI_3D	1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4-,5-/m1/s1
AuxInfo	1/0/N:6,5,4,3,2,1,12,11,10,9,7,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s5;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI5711_s0;ChEBI15945;ChEBI16217;ChEBI16609_s0_t1;ChEBI27453_t1;ChEBI55499_s0_t1;ChEBI74105_s0;ChEBI182410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5711_s0.sdf