CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189179 (103427)

Formula C₁₃H₁₈O₁₀

MW 334.28

InChIKey CLHFNXQWJBTGBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -1.3283

PSA 134.66

MR 69.8778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.54978

PM7_Total_Energy_ev -4793.5804

PM7_Electronic_Energy_ev -35071.30448

PM7_Dipole_Debye 2.84699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 322.52

PM7_COSMO_Volue_cubic_ang 373.37

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 11.011

PM7_Global_Hardness_ev 5.5055

PM7_Global_Softness_ev 0.1816365452729089

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.376375

PM7_Electrophilicity_ev 2.4628150258832076

OPENEYE_Name methyl (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-hydroxy-tetrahydropyran-2-carboxylate

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

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

InChI 1/C13H18O10/c1-5(14)20-8-9(21-6(2)15)11(22-7(3)16)13(18)23-10(8)12(17)19-4/h8-11,13,18H,1-4H3

InChI_3D 1S/C13H18O10/c1-5(14)20-8-9(21-6(2)15)11(22-7(3)16)13(18)23-10(8)12(17)19-4/h8-11,13,18H,1-4H3/t8-,9-,10-,11+,13-/m0/s1

AuxInfo 1/0/N:10,11,12,13,2,3,4,6,7,5,8,1,9,15,16,17,14,19,20,21,22,23,18/rA:41cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s2;s3;s4;;d1;d2;d3;d4;s5s9;s9;s1s13;s2s6;s3s7;s4s8;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:-1.2132,2.441,0;-3.2333,.0331,0;-.7807,-2.281,0;2.4473,-1.3237,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.2182,.2057,0;-1.4227,-3.0477,0;2.7875,-2.264,0;-.9192,4.1479,0;-2.1987,2.6108,0;-2.8903,-.9063,0;.2043,-2.4537,0;3.0916,-.5589,0;0,2.0104,0;2.5903,1.1954,0;-.5734,3.2096,0;-2.5912,.7997,0;-1.1236,-1.3417,0;1.4629,-1.1481,0;-1.3597,1.4149,0;-1.0376,.0273,0;.321,-.3833,0;1.36,.5838,0;1.0404,1.9719,0;-4.3046,-.2867,0;-4.1319,.6982,0;-4.7107,.2921,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-1.7437,-3.431,0;3.2577,-2.0939,0;2.9576,-2.7342,0;2.3173,-2.4341,0;-.45,4.3208,0;-1.3883,3.9751,0;-1.092,4.6171,0;2.9125,1.5778,0;

Duplicates ChEBI189179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.sdf

Formula	C₁₃H₁₈O₁₀
MW	334.28
InChIKey	CLHFNXQWJBTGBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-1.3283
PSA	134.66
MR	69.8778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.54978
PM7_Total_Energy_ev	-4793.5804
PM7_Electronic_Energy_ev	-35071.30448
PM7_Dipole_Debye	2.84699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	322.52
PM7_COSMO_Volue_cubic_ang	373.37
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	11.011
PM7_Global_Hardness_ev	5.5055
PM7_Global_Softness_ev	0.1816365452729089
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.376375
PM7_Electrophilicity_ev	2.4628150258832076
OPENEYE_Name	methyl (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-hydroxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)O)OC(=O)C)OC(=O)C)OC(=O)C)OC
Canonical_SMILES	COC(=O)[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C13H18O10/c1-5(14)20-8-9(21-6(2)15)11(22-7(3)16)13(18)23-10(8)12(17)19-4/h8-11,13,18H,1-4H3
InChI_3D	1S/C13H18O10/c1-5(14)20-8-9(21-6(2)15)11(22-7(3)16)13(18)23-10(8)12(17)19-4/h8-11,13,18H,1-4H3/t8-,9-,10-,11+,13-/m0/s1
AuxInfo	1/0/N:10,11,12,13,2,3,4,6,7,5,8,1,9,15,16,17,14,19,20,21,22,23,18/rA:41cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s2;s3;s4;;d1;d2;d3;d4;s5s9;s9;s1s13;s2s6;s3s7;s4s8;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s19;/rC:-1.2132,2.441,0;-3.2333,.0331,0;-.7807,-2.281,0;2.4473,-1.3237,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.2182,.2057,0;-1.4227,-3.0477,0;2.7875,-2.264,0;-.9192,4.1479,0;-2.1987,2.6108,0;-2.8903,-.9063,0;.2043,-2.4537,0;3.0916,-.5589,0;0,2.0104,0;2.5903,1.1954,0;-.5734,3.2096,0;-2.5912,.7997,0;-1.1236,-1.3417,0;1.4629,-1.1481,0;-1.3597,1.4149,0;-1.0376,.0273,0;.321,-.3833,0;1.36,.5838,0;1.0404,1.9719,0;-4.3046,-.2867,0;-4.1319,.6982,0;-4.7107,.2921,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-1.7437,-3.431,0;3.2577,-2.0939,0;2.9576,-2.7342,0;2.3173,-2.4341,0;-.45,4.3208,0;-1.3883,3.9751,0;-1.092,4.6171,0;2.9125,1.5778,0;
Duplicates	ChEBI189179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189179.sdf