CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185251_s0 (99900)

Formula C₁₃H₁₆O₇

MW 284.27

InChIKey UDTQUOJQGJBORK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.9046

PSA 116.45

MR 65.5632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.86906

PM7_Total_Energy_ev -3879.28655

PM7_Electronic_Energy_ev -26288.25749

PM7_Dipole_Debye 1.86207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 283.54

PM7_COSMO_Volue_cubic_ang 319.26

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 9.72

PM7_Global_Hardness_ev 4.86

PM7_Global_Softness_ev 0.205761316872428

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.215

PM7_Electrophilicity_ev 2.5957334362139917

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-benzyloxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)COC2C(C(C(C(O2)C(=O)O)O)O)O

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

InChI 1/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/f/h17H

InChI_3D 1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/t8-,9+,10+,11+,13+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,10,9,11,8,7,12,18,17,19,14,16,20,15/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,13,6,10,9,11,8,7,12,18,17,19,16,14,20,15/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6;d7;s8s12;s7;s9;s10;s11;s12s13;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/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;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;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;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;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI185251_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.sdf

Formula	C₁₃H₁₆O₇
MW	284.27
InChIKey	UDTQUOJQGJBORK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.9046
PSA	116.45
MR	65.5632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.86906
PM7_Total_Energy_ev	-3879.28655
PM7_Electronic_Energy_ev	-26288.25749
PM7_Dipole_Debye	1.86207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	283.54
PM7_COSMO_Volue_cubic_ang	319.26
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	9.72
PM7_Global_Hardness_ev	4.86
PM7_Global_Softness_ev	0.205761316872428
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.215
PM7_Electrophilicity_ev	2.5957334362139917
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-benzyloxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)COC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/f/h17H
InChI_3D	1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)/t8-,9+,10+,11+,13+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,10,9,11,8,7,12,18,17,19,14,16,20,15/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,13,6,10,9,11,8,7,12,18,17,19,16,14,20,15/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6;d7;s8s12;s7;s9;s10;s11;s12s13;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/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;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;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;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;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI185251_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185251_s0.sdf