CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193509 (106839)

Formula C₁₅H₁₂O₈S

MW 352.32

InChIKey OERQVDUPRGOEHR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 2.9619

PSA 149.74

MR 84.5383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.72092

PM7_Total_Energy_ev -4542.88642

PM7_Electronic_Energy_ev -29072.30219

PM7_Dipole_Debye 3.47954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 338.96

PM7_COSMO_Volue_cubic_ang 362.62

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 3.3722696537201684

OPENEYE_Name [4-[(~{E})-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O

InChI 1/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/f/h20H

InChI_3D 1S/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/b6-3+

AuxInfo 1/1/N:1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,19,16,20,21,17,18,22,23,24/E:(1,2)(4,5)(7,8)(13,14)(18,19)(20,21,22)/F:1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,19,16,20,21,22,17,18,23,24/E:(1,2)(4,5)(7,8)(13,14)(18,19)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;d15;;;s10;s11;s12;;s9;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;-1.366,3.3944,0;-.366,5.1264,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;-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;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;-2.1651,4.5104,0;

Duplicates ChEBI193509

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.sdf

Formula	C₁₅H₁₂O₈S
MW	352.32
InChIKey	OERQVDUPRGOEHR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	2.9619
PSA	149.74
MR	84.5383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.72092
PM7_Total_Energy_ev	-4542.88642
PM7_Electronic_Energy_ev	-29072.30219
PM7_Dipole_Debye	3.47954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	338.96
PM7_COSMO_Volue_cubic_ang	362.62
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	3.3722696537201684
OPENEYE_Name	[4-[(~{E})-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O
InChI	1/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/f/h20H
InChI_3D	1S/C15H12O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-8,16,18-19H,(H,20,21,22)/b6-3+
AuxInfo	1/1/N:1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,19,16,20,21,17,18,22,23,24/E:(1,2)(4,5)(7,8)(13,14)(18,19)(20,21,22)/F:1,2,13,3,4,14,5,6,7,10,9,15,11,12,8,19,16,20,21,22,17,18,23,24/E:(1,2)(4,5)(7,8)(13,14)(18,19)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;d15;;;s10;s11;s12;;s9;d17d18s22s23;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;-1.366,3.3944,0;-.366,5.1264,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;-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;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;-2.1651,4.5104,0;
Duplicates	ChEBI193509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193509.sdf