CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193481 (106816)

Formula C₁₆H₁₂O₈S

MW 364.33

InChIKey OFLHCEWKWSRIIV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 3.4366

PSA 131.65

MR 88.6558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.79666

PM7_Total_Energy_ev -4664.99109

PM7_Electronic_Energy_ev -32065.01813

PM7_Dipole_Debye 1.61499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 339.45

PM7_COSMO_Volue_cubic_ang 374.17

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.3170439426395335

OPENEYE_Name [5-(7-hydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(cc2)O

InChI 1/C16H12O8S/c1-22-13-5-2-9(6-16(13)24-25(19,20)21)14-8-12(18)11-4-3-10(17)7-15(11)23-14/h2-8,17H,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C16H12O8S/c1-22-13-5-2-9(6-16(13)24-25(19,20)21)14-8-12(18)11-4-3-10(17)7-15(11)23-14/h2-8,17H,1H3,(H,19,20,21)

AuxInfo 1/1/N:16,1,4,2,3,5,6,13,7,10,8,15,11,14,9,12,21,17,18,19,22,23,20,24,25/E:(19,20,21)/F:16,1,4,2,3,5,6,13,7,10,8,15,11,14,9,12,21,17,22,18,19,23,20,24,25/E:(20,21)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;d15;;;s9s14;s10;;s11s16;s12;d18d19s22s24;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5999,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;-.8675,1.5031,0;7.6016,-1.3817,0;6.9485,3.0016,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.4464,4.0006,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.2998,1.2518,0;7.1683,-1.6313,0;

Duplicates ChEBI193481

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.sdf

Formula	C₁₆H₁₂O₈S
MW	364.33
InChIKey	OFLHCEWKWSRIIV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	3.4366
PSA	131.65
MR	88.6558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.79666
PM7_Total_Energy_ev	-4664.99109
PM7_Electronic_Energy_ev	-32065.01813
PM7_Dipole_Debye	1.61499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	339.45
PM7_COSMO_Volue_cubic_ang	374.17
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.3170439426395335
OPENEYE_Name	[5-(7-hydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(cc2)O
InChI	1/C16H12O8S/c1-22-13-5-2-9(6-16(13)24-25(19,20)21)14-8-12(18)11-4-3-10(17)7-15(11)23-14/h2-8,17H,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C16H12O8S/c1-22-13-5-2-9(6-16(13)24-25(19,20)21)14-8-12(18)11-4-3-10(17)7-15(11)23-14/h2-8,17H,1H3,(H,19,20,21)
AuxInfo	1/1/N:16,1,4,2,3,5,6,13,7,10,8,15,11,14,9,12,21,17,18,19,22,23,20,24,25/E:(19,20,21)/F:16,1,4,2,3,5,6,13,7,10,8,15,11,14,9,12,21,17,22,18,19,23,20,24,25/E:(20,21)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;d15;;;s9s14;s10;;s11s16;s12;d18d19s22s24;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s21;s22;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5999,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;-.8675,1.5031,0;7.6016,-1.3817,0;6.9485,3.0016,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.4464,4.0006,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.2998,1.2518,0;7.1683,-1.6313,0;
Duplicates	ChEBI193481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193481.sdf