CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46689 (13665)

Formula C₆H₁₂O₅

MW 164.16

InChIKey ZBDGHWFPLXXWRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -1.9282

PSA 79.15

MR 34.4974

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.76471

PM7_Total_Energy_ev -2375.18633

PM7_Electronic_Energy_ev -12314.45797

PM7_Dipole_Debye 3.34635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.472

PM7_LUMO_Energy_ev 1.16

PM7_COSMO_Area_square_ang 178.93

PM7_COSMO_Volue_cubic_ang 185.26

PM7_Electron_Affinity_ev -1.16

PM7_Ionization_Energy_ev 10.472

PM7_Energy_Gap_ev 11.632

PM7_Global_Hardness_ev 5.816

PM7_Global_Softness_ev 0.171939477303989

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.454

PM7_Electrophilicity_ev 1.8636808803301237

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-methoxytetrahydropyran-3,4,5-triol

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

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

InChI 1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3

InChI_3D 1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1

AuxInfo 1/0/N:6,1,2,3,4,5,8,9,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s5;s2;s3;s4;s5s6;s1;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8182,4.0831,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-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;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI46689;ChEBI59274_s0;ChEBI74863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	ZBDGHWFPLXXWRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-1.9282
PSA	79.15
MR	34.4974
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.76471
PM7_Total_Energy_ev	-2375.18633
PM7_Electronic_Energy_ev	-12314.45797
PM7_Dipole_Debye	3.34635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.472
PM7_LUMO_Energy_ev	1.16
PM7_COSMO_Area_square_ang	178.93
PM7_COSMO_Volue_cubic_ang	185.26
PM7_Electron_Affinity_ev	-1.16
PM7_Ionization_Energy_ev	10.472
PM7_Energy_Gap_ev	11.632
PM7_Global_Hardness_ev	5.816
PM7_Global_Softness_ev	0.171939477303989
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.454
PM7_Electrophilicity_ev	1.8636808803301237
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-methoxytetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(O1)OC)O)O)O
Canonical_SMILES	CO[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3
InChI_3D	1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1
AuxInfo	1/0/N:6,1,2,3,4,5,8,9,10,11,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s5;s2;s3;s4;s5s6;s1;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.8182,4.0831,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-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;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI46689;ChEBI59274_s0;ChEBI74863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46689.sdf