CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16715 (5841)

Formula C₆H₁₀O₅

MW 162.14

InChIKey OCLOLUFOLJIQDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.3316

PSA 86.99

MR 33.6124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.51923

PM7_Total_Energy_ev -2348.03607

PM7_Electronic_Energy_ev -11511.19666

PM7_Dipole_Debye 0.76838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 177.3

PM7_COSMO_Volue_cubic_ang 179.38

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 2.8078521995442385

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

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

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

InChI 1/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2

InChI_3D 1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1

AuxInfo 1/0/N:6,2,1,5,3,4,11,7,9,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;s2s5;s3;s4;s6;s2;s2;s3;s4;s5;s6;s6;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI16715;ChEBI168816_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	OCLOLUFOLJIQDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.3316
PSA	86.99
MR	33.6124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.51923
PM7_Total_Energy_ev	-2348.03607
PM7_Electronic_Energy_ev	-11511.19666
PM7_Dipole_Debye	0.76838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	177.3
PM7_COSMO_Volue_cubic_ang	179.38
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	2.8078521995442385
OPENEYE_Name	(4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-one
SMILES	C1(=O)COC(C(C1O)O)CO
Canonical_SMILES	OC[C@H]1OCC(=O)[C@H]([C@@H]1O)O
InChI	1/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2
InChI_3D	1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1
AuxInfo	1/0/N:6,2,1,5,3,4,11,7,9,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;s2s5;s3;s4;s6;s2;s2;s3;s4;s5;s6;s6;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI16715;ChEBI168816_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16715.sdf