CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27806 (7840)

Formula C₅H₁₀O₄

MW 134.13

InChIKey ZVQAVWAHRUNNPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -1.5531

PSA 69.92

MR 28.6054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.39954

PM7_Total_Energy_ev -1930.65321

PM7_Electronic_Energy_ev -9028.13863

PM7_Dipole_Debye 1.32999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev 1.317

PM7_COSMO_Area_square_ang 151.42

PM7_COSMO_Volue_cubic_ang 151.8

PM7_Electron_Affinity_ev -1.317

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 11.97

PM7_Global_Hardness_ev 5.985

PM7_Global_Softness_ev 0.1670843776106934

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.49625

PM7_Electrophilicity_ev 1.820403007518797

OPENEYE_Name (2~{S},4~{S},5~{R})-tetrahydropyran-2,4,5-triol

SMILES C1C(C(COC1O)O)O

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

InChI 1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2

InChI_3D 1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,6/rA:19cCCCCCOOOOHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s7;s8;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates ChEBI27806;ChEBI182412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.sdf

Formula	C₅H₁₀O₄
MW	134.13
InChIKey	ZVQAVWAHRUNNPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-1.5531
PSA	69.92
MR	28.6054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.39954
PM7_Total_Energy_ev	-1930.65321
PM7_Electronic_Energy_ev	-9028.13863
PM7_Dipole_Debye	1.32999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	1.317
PM7_COSMO_Area_square_ang	151.42
PM7_COSMO_Volue_cubic_ang	151.8
PM7_Electron_Affinity_ev	-1.317
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	11.97
PM7_Global_Hardness_ev	5.985
PM7_Global_Softness_ev	0.1670843776106934
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.49625
PM7_Electrophilicity_ev	1.820403007518797
OPENEYE_Name	(2~{S},4~{S},5~{R})-tetrahydropyran-2,4,5-triol
SMILES	C1C(C(COC1O)O)O
Canonical_SMILES	O[C@H]1OC[C@H]([C@H](C1)O)O
InChI	1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2
InChI_3D	1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,6/rA:19cCCCCCOOOOHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s7;s8;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	ChEBI27806;ChEBI182412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27806.sdf