CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187745 (102148)

Formula C₁₆H₁₂O₁₂S₂

MW 460.38

InChIKey CORCXFALGZLUGA-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.35

logP 3.699

PSA 203.63

MR 100.877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.25612

PM7_Total_Energy_ev -6023.02124

PM7_Electronic_Energy_ev -44230.16224

PM7_Dipole_Debye 2.95706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 393.98

PM7_COSMO_Volue_cubic_ang 441.46

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 3.6842979378362224

OPENEYE_Name [5-hydroxy-2-(4-methoxy-3-sulfooxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O

InChI 1/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)/f/h19,22H

InChI_3D 1S/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)

AuxInfo 1/1/N:16,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,17,20,21,25,18,19,24,26,22,28,27,30,29/E:(19,20,21)(22,23,24)/F:16,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,17,25,20,21,24,18,19,26,22,28,27,30,29/E:(20,21)(23,24)/CRV:29.6,30.6/rA:42nCCCCCCCCCCCCCCCCOOOOOOOOOOOOSSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;;;;;s8s14;s12;;;s9s16;s10;s11;d18d19s24s27;d20d21s25s28;s1;s2;s3;s4;s5;s13;s16;s16;s16;s23;s24;s25;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;.8675,-1.4978,0;7.6015,-1.3817,0;-3.2472,.871,0;6.9485,3.0016,0;7.6033,.6183,0;-1.5182,1.8762,0;7.6024,-.3817,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;1.3004,-1.748,0;7.1683,-1.6313,0;-3.2457,.371,0;

Duplicates ChEBI187745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.sdf

Formula	C₁₆H₁₂O₁₂S₂
MW	460.38
InChIKey	CORCXFALGZLUGA-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.35
logP	3.699
PSA	203.63
MR	100.877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.25612
PM7_Total_Energy_ev	-6023.02124
PM7_Electronic_Energy_ev	-44230.16224
PM7_Dipole_Debye	2.95706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	393.98
PM7_COSMO_Volue_cubic_ang	441.46
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	3.6842979378362224
OPENEYE_Name	[5-hydroxy-2-(4-methoxy-3-sulfooxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(cc2O)OS(=O)(=O)O
InChI	1/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)/f/h19,22H
InChI_3D	1S/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)
AuxInfo	1/1/N:16,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,17,20,21,25,18,19,24,26,22,28,27,30,29/E:(19,20,21)(22,23,24)/F:16,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,17,25,20,21,24,18,19,26,22,28,27,30,29/E:(20,21)(23,24)/CRV:29.6,30.6/rA:42nCCCCCCCCCCCCCCCCOOOOOOOOOOOOSSHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;;;;;s8s14;s12;;;s9s16;s10;s11;d18d19s24s27;d20d21s25s28;s1;s2;s3;s4;s5;s13;s16;s16;s16;s23;s24;s25;/rC:4.3484,2.5014,0;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;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;.8675,-1.4978,0;7.6015,-1.3817,0;-3.2472,.871,0;6.9485,3.0016,0;7.6033,.6183,0;-1.5182,1.8762,0;7.6024,-.3817,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;1.3004,-1.748,0;7.1683,-1.6313,0;-3.2457,.371,0;
Duplicates	ChEBI187745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187745.sdf