CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188187 (102544)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey XUGMDBJXWCFLRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

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 0.03

logP -0.3578

PSA 79.15

MR 58.9844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.67632

PM7_Total_Energy_ev -3166.08636

PM7_Electronic_Energy_ev -20202.26364

PM7_Dipole_Debye 4.46221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 256.7

PM7_COSMO_Volue_cubic_ang 284.66

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 2.6170399681692165

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

SMILES c1ccc(cc1)COC2C(C(C(CO2)O)O)O

Canonical_SMILES O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H]([C@@H]1O)O

InChI 1/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2

InChI_3D 1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,12,7,6,8,9,10,11,14,15,16,17,13/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s6;s7s11;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s16;/rC:2.5997,6.2042,0;3.2417,5.4374,0;1.6137,6.0372,0;2.8942,4.4942,0;1.2662,5.094,0;1.9046,4.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.7725,6.6733,0;3.7343,5.523,0;1.2943,6.422,0;3.2152,4.1109,0;.7732,5.0106,0;-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;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI188187

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	XUGMDBJXWCFLRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
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	0.03
logP	-0.3578
PSA	79.15
MR	58.9844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.67632
PM7_Total_Energy_ev	-3166.08636
PM7_Electronic_Energy_ev	-20202.26364
PM7_Dipole_Debye	4.46221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	256.7
PM7_COSMO_Volue_cubic_ang	284.66
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	2.6170399681692165
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2-benzyloxytetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)COC2C(C(C(CO2)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H]([C@@H]1O)O
InChI	1/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2
InChI_3D	1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,12,7,6,8,9,10,11,14,15,16,17,13/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s6;s7s11;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s16;/rC:2.5997,6.2042,0;3.2417,5.4374,0;1.6137,6.0372,0;2.8942,4.4942,0;1.2662,5.094,0;1.9046,4.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.7725,6.6733,0;3.7343,5.523,0;1.2943,6.422,0;3.2152,4.1109,0;.7732,5.0106,0;-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;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI188187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188187.sdf