CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187122_s0 (101568)

Formula C₁₄H₁₄O₈S

MW 342.32

InChIKey TWHHTFYYUKWLNB-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.2662

PSA 131.65

MR 79.0696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.71708

PM7_Total_Energy_ev -4447.37728

PM7_Electronic_Energy_ev -32002.4486

PM7_Dipole_Debye 6.39634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 306.01

PM7_COSMO_Volue_cubic_ang 351.72

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.4193302357752917

OPENEYE_Name [(9~{R},10~{S})-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] hydrogen sulfate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OS(=O)(=O)O)O

Canonical_SMILES O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@H]1O)OS(=O)(=O)O)(C)C

InChI 1/C14H14O8S/c1-14(2)13(22-23(17,18)19)11(16)10-8(21-14)5-3-7-4-6-9(15)20-12(7)10/h3-6,11,13,16H,1-2H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C14H14O8S/c1-14(2)13(22-23(17,18)19)11(16)10-8(21-14)5-3-7-4-6-9(15)20-12(7)10/h3-6,11,13,16H,1-2H3,(H,17,18,19)/t11-,13+/m0/s1

AuxInfo 1/1/N:13,14,1,7,2,8,3,5,9,4,10,6,11,12,15,20,16,17,21,18,19,22,23/E:(1,2)(17,18,19)/F:13,14,1,7,2,8,3,5,9,4,10,6,11,12,15,20,21,16,17,18,19,22,23/E:(1,2)(18,19)/CRV:23.6/rA:37cCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;s4;s10;s11;s12;s12;d9;;;s6s9;s5s12;s10;;s11;d16d17s21s22;s1;s2;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s20;s21;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;5.0268,-3.7871,0;3.0588,-3.4307,0;1.5058,-.8814,0;4.5383,.8534,0;2.5803,-1.2359,0;3.8646,-4.5929,0;4.221,-2.6249,0;4.0428,-3.6089,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.6058,-1.3901,0;5.002,-1.0756,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.4916,-1.7279,0;4.2462,-4.916,0;

Duplicates ChEBI187122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.sdf

Formula	C₁₄H₁₄O₈S
MW	342.32
InChIKey	TWHHTFYYUKWLNB-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.2662
PSA	131.65
MR	79.0696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.71708
PM7_Total_Energy_ev	-4447.37728
PM7_Electronic_Energy_ev	-32002.4486
PM7_Dipole_Debye	6.39634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	306.01
PM7_COSMO_Volue_cubic_ang	351.72
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.4193302357752917
OPENEYE_Name	[(9~{R},10~{S})-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] hydrogen sulfate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OS(=O)(=O)O)O
Canonical_SMILES	O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@H]1O)OS(=O)(=O)O)(C)C
InChI	1/C14H14O8S/c1-14(2)13(22-23(17,18)19)11(16)10-8(21-14)5-3-7-4-6-9(15)20-12(7)10/h3-6,11,13,16H,1-2H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C14H14O8S/c1-14(2)13(22-23(17,18)19)11(16)10-8(21-14)5-3-7-4-6-9(15)20-12(7)10/h3-6,11,13,16H,1-2H3,(H,17,18,19)/t11-,13+/m0/s1
AuxInfo	1/1/N:13,14,1,7,2,8,3,5,9,4,10,6,11,12,15,20,16,17,21,18,19,22,23/E:(1,2)(17,18,19)/F:13,14,1,7,2,8,3,5,9,4,10,6,11,12,15,20,21,16,17,18,19,22,23/E:(1,2)(18,19)/CRV:23.6/rA:37cCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;s4;s10;s11;s12;s12;d9;;;s6s9;s5s12;s10;;s11;d16d17s21s22;s1;s2;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;s20;s21;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;5.0268,-3.7871,0;3.0588,-3.4307,0;1.5058,-.8814,0;4.5383,.8534,0;2.5803,-1.2359,0;3.8646,-4.5929,0;4.221,-2.6249,0;4.0428,-3.6089,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;3.6058,-1.3901,0;5.002,-1.0756,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.4916,-1.7279,0;4.2462,-4.916,0;
Duplicates	ChEBI187122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187122_s0.sdf