CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193359 (106709)

Formula C₁₅H₁₂O₉S

MW 368.31

InChIKey UUVHWDOSPBPQLI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 2.0603

PSA 166.81

MR 84.4203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.75813

PM7_Total_Energy_ev -4838.40215

PM7_Electronic_Energy_ev -32124.96488

PM7_Dipole_Debye 5.64177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 339.41

PM7_COSMO_Volue_cubic_ang 377.48

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.3387501170411986

OPENEYE_Name [4-[2,3-dioxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1CC(=O)C(=O)c2c(cc(cc2O)O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)C(=O)Cc1ccc(cc1)OS(=O)(=O)O

InChI 1/C15H12O9S/c16-9-6-11(17)14(12(18)7-9)15(20)13(19)5-8-1-3-10(4-2-8)24-25(21,22)23/h1-4,6-7,16-18H,5H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H12O9S/c16-9-6-11(17)14(12(18)7-9)15(20)13(19)5-8-1-3-10(4-2-8)24-25(21,22)23/h1-4,6-7,16-18H,5H2,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,15,5,6,8,10,9,11,12,14,7,13,20,21,22,17,16,18,19,23,24,25/E:(1,2)(3,4)(6,7)(11,12)(17,18)(21,22,23)/F:1,2,3,4,15,5,6,8,10,9,11,12,14,7,13,20,21,22,17,16,23,18,19,24,25/E:(1,2)(3,4)(6,7)(11,12)(17,18)(22,23)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;s13;s8s14;d13;d14;;;s10;s11;s12;;s9;d18d19s23s24;s1;s2;s3;s4;s5;s6;s15;s15;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7381,-5.0001,0;.003,-5.0051,0;.866,-3.5,0;;0,2.0104,0;.875,-5.5051,0;1.738,-4,0;-.0059,-4,0;.866,-2.5,0;0,-2,0;0,-1,0;1.7321,-2,0;-.866,-2.5,0;-1.366,3.3944,0;-.366,5.1264,0;.8794,-6.5051,0;2.6033,-3.4987,0;-.8734,-3.5026,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1718,-5.2488,0;-.4286,-5.2577,0;.5,-1,0;-.5,-1,0;1.3135,-6.7532,0;2.6026,-2.9987,0;-1.3057,-3.7538,0;-2.1651,4.5104,0;

Duplicates ChEBI193359

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.sdf

Formula	C₁₅H₁₂O₉S
MW	368.31
InChIKey	UUVHWDOSPBPQLI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	2.0603
PSA	166.81
MR	84.4203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.75813
PM7_Total_Energy_ev	-4838.40215
PM7_Electronic_Energy_ev	-32124.96488
PM7_Dipole_Debye	5.64177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	339.41
PM7_COSMO_Volue_cubic_ang	377.48
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.3387501170411986
OPENEYE_Name	[4-[2,3-dioxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1CC(=O)C(=O)c2c(cc(cc2O)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)C(=O)Cc1ccc(cc1)OS(=O)(=O)O
InChI	1/C15H12O9S/c16-9-6-11(17)14(12(18)7-9)15(20)13(19)5-8-1-3-10(4-2-8)24-25(21,22)23/h1-4,6-7,16-18H,5H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H12O9S/c16-9-6-11(17)14(12(18)7-9)15(20)13(19)5-8-1-3-10(4-2-8)24-25(21,22)23/h1-4,6-7,16-18H,5H2,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,15,5,6,8,10,9,11,12,14,7,13,20,21,22,17,16,18,19,23,24,25/E:(1,2)(3,4)(6,7)(11,12)(17,18)(21,22,23)/F:1,2,3,4,15,5,6,8,10,9,11,12,14,7,13,20,21,22,17,16,23,18,19,24,25/E:(1,2)(3,4)(6,7)(11,12)(17,18)(22,23)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;s13;s8s14;d13;d14;;;s10;s11;s12;;s9;d18d19s23s24;s1;s2;s3;s4;s5;s6;s15;s15;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7381,-5.0001,0;.003,-5.0051,0;.866,-3.5,0;;0,2.0104,0;.875,-5.5051,0;1.738,-4,0;-.0059,-4,0;.866,-2.5,0;0,-2,0;0,-1,0;1.7321,-2,0;-.866,-2.5,0;-1.366,3.3944,0;-.366,5.1264,0;.8794,-6.5051,0;2.6033,-3.4987,0;-.8734,-3.5026,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1718,-5.2488,0;-.4286,-5.2577,0;.5,-1,0;-.5,-1,0;1.3135,-6.7532,0;2.6026,-2.9987,0;-1.3057,-3.7538,0;-2.1651,4.5104,0;
Duplicates	ChEBI193359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193359.sdf