CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15447 (4956)

Formula C₅H₁₀O₅

MW 150.13

InChIKey SRBFZHDQGSBBOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.5823

PSA 90.15

MR 29.7672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.74828

PM7_Total_Energy_ev -2225.48292

PM7_Electronic_Energy_ev -10610.52503

PM7_Dipole_Debye 3.89411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev 1.048

PM7_COSMO_Area_square_ang 164.14

PM7_COSMO_Volue_cubic_ang 165.31

PM7_Electron_Affinity_ev -1.048

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 11.667

PM7_Global_Hardness_ev 5.8335

PM7_Global_Softness_ev 0.17142367360932545

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.458375

PM7_Electrophilicity_ev 1.9628876532099082

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-tetrahydropyran-2,3,4,5-tetrol

SMILES C1C(C(C(C(O1)O)O)O)O

Canonical_SMILES O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

InChI_3D 1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI15447;ChEBI17535_s0;ChEBI28161;ChEBI28518;ChEBI28543;ChEBI40886;ChEBI43934;ChEBI46987;ChEBI46994_s0;ChEBI46995;ChEBI46996;ChEBI47006_s0;ChEBI47008;ChEBI47010_s0;ChEBI47011;ChEBI47012;ChEBI53455_s0;ChEBI59275_s0;ChEBI62321_s0;ChEBI82838_s0;ChEBI147210;ChEBI148322;ChEBI148940;ChEBI149357

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	SRBFZHDQGSBBOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.5823
PSA	90.15
MR	29.7672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.74828
PM7_Total_Energy_ev	-2225.48292
PM7_Electronic_Energy_ev	-10610.52503
PM7_Dipole_Debye	3.89411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	1.048
PM7_COSMO_Area_square_ang	164.14
PM7_COSMO_Volue_cubic_ang	165.31
PM7_Electron_Affinity_ev	-1.048
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	11.667
PM7_Global_Hardness_ev	5.8335
PM7_Global_Softness_ev	0.17142367360932545
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.458375
PM7_Electrophilicity_ev	1.9628876532099082
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-tetrahydropyran-2,3,4,5-tetrol
SMILES	C1C(C(C(C(O1)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2
InChI_3D	1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI15447;ChEBI17535_s0;ChEBI28161;ChEBI28518;ChEBI28543;ChEBI40886;ChEBI43934;ChEBI46987;ChEBI46994_s0;ChEBI46995;ChEBI46996;ChEBI47006_s0;ChEBI47008;ChEBI47010_s0;ChEBI47011;ChEBI47012;ChEBI53455_s0;ChEBI59275_s0;ChEBI62321_s0;ChEBI82838_s0;ChEBI147210;ChEBI148322;ChEBI148940;ChEBI149357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15447.sdf