CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193261_s0 (106626)

Formula C₁₅H₁₈O₈

MW 326.3

InChIKey GOMSMXROJXSLEY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -0.9647

PSA 128.98

MR 74.1482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.10322

PM7_Total_Energy_ev -4445.92146

PM7_Electronic_Energy_ev -30826.05259

PM7_Dipole_Debye 3.84778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 328.71

PM7_COSMO_Volue_cubic_ang 361.2

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.693

PM7_Global_Hardness_ev 4.8465

PM7_Global_Softness_ev 0.2063344681729083

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.211625

PM7_Electrophilicity_ev 2.3844069173630453

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{R})-3-phenyloxiran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C2C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](OC[C@H]2O[C@@H]2c2ccccc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)/t8-,9+,10-,11+,12-,13-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,15,6,13,11,10,12,8,9,7,14,21,20,22,16,19,23,17,18/E:(2,3)(4,5)(19,20)/F:1,2,3,4,5,15,6,13,11,10,12,8,9,7,14,21,20,22,19,16,23,17,18/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s8;s12;s13;d7;s8s13;s9s14;s7;s10;s11;s12;s14s15;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;/rC:5.1607,6.5804,0;5.1611,5.5804,0;4.2974,7.0851,0;4.2893,5.0799,0;3.4256,6.5847,0;3.4172,5.5795,0;-1.2132,2.441,0;2.5499,5.0817,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.9046,4.3177,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;2.8905,4.1395,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;5.5943,6.8293,0;5.5939,5.3299,0;4.2993,7.5851,0;4.2896,4.5799,0;2.9939,6.837,0;2.2296,5.4656,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.4725,4.5693,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193261_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.sdf

Formula	C₁₅H₁₈O₈
MW	326.3
InChIKey	GOMSMXROJXSLEY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-0.9647
PSA	128.98
MR	74.1482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.10322
PM7_Total_Energy_ev	-4445.92146
PM7_Electronic_Energy_ev	-30826.05259
PM7_Dipole_Debye	3.84778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	328.71
PM7_COSMO_Volue_cubic_ang	361.2
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.693
PM7_Global_Hardness_ev	4.8465
PM7_Global_Softness_ev	0.2063344681729083
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.211625
PM7_Electrophilicity_ev	2.3844069173630453
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{R})-3-phenyloxiran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](OC[C@H]2O[C@@H]2c2ccccc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H18O8/c16-9-10(17)13(14(19)20)23-15(11(9)18)21-6-8-12(22-8)7-4-2-1-3-5-7/h1-5,8-13,15-18H,6H2,(H,19,20)/t8-,9+,10-,11+,12-,13-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,15,6,13,11,10,12,8,9,7,14,21,20,22,16,19,23,17,18/E:(2,3)(4,5)(19,20)/F:1,2,3,4,5,15,6,13,11,10,12,8,9,7,14,21,20,22,19,16,23,17,18/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s8;s12;s13;d7;s8s13;s9s14;s7;s10;s11;s12;s14s15;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;/rC:5.1607,6.5804,0;5.1611,5.5804,0;4.2974,7.0851,0;4.2893,5.0799,0;3.4256,6.5847,0;3.4172,5.5795,0;-1.2132,2.441,0;2.5499,5.0817,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.9046,4.3177,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;2.8905,4.1395,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;5.5943,6.8293,0;5.5939,5.3299,0;4.2993,7.5851,0;4.2896,4.5799,0;2.9939,6.837,0;2.2296,5.4656,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.4725,4.5693,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193261_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193261_s0.sdf