CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187809 (102209)

Formula C₁₇H₁₄O₁₃S₂

MW 490.41

InChIKey QFXPVCDOALBRGI-ARKZRILENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.04

logP 3.7076

PSA 212.86

MR 107.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.26412

PM7_Total_Energy_ev -6467.5166

PM7_Electronic_Energy_ev -49265.31927

PM7_Dipole_Debye 4.88662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.543

PM7_COSMO_Area_square_ang 417.01

PM7_COSMO_Volue_cubic_ang 472.02

PM7_Electron_Affinity_ev 1.543

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.4035

PM7_Electronigativity_ev 5.4035

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.7816101865043388

OPENEYE_Name [5-hydroxy-6-methoxy-2-(3-methoxy-4-sulfooxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OS(=O)(=O)O)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(ccc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)OS(=O)(=O)O

InChI 1/C17H14O13S2/c1-26-12-5-8(3-4-10(12)29-31(20,21)22)11-6-9(18)15-13(28-11)7-14(30-32(23,24)25)17(27-2)16(15)19/h3-7,19H,1-2H3,(H,20,21,22)(H,23,24,25)/f/h20,23H

InChI_3D 1S/C17H14O13S2/c1-26-12-5-8(3-4-10(12)29-31(20,21)22)11-6-9(18)15-13(28-11)7-14(30-32(23,24)25)17(27-2)16(15)19/h3-7,19H,1-2H3,(H,20,21,22)(H,23,24,25)

AuxInfo 1/1/N:16,17,1,2,3,13,4,5,15,8,14,9,7,10,6,11,12,18,24,19,20,25,21,22,26,27,28,23,29,30,31,32/E:(20,21,22)(23,24,25)/F:16,17,1,2,3,13,4,5,15,8,14,9,7,10,6,11,12,18,24,25,19,20,26,21,22,27,28,23,29,30,31,32/E:(21,22)(24,25)/CRV:31.6,32.6/rA:46nCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;d15;;;;;s7s14;s11;;;s9s16;s12s17;s8;s10;d19d20s25s29;d21d22s26s30;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s24;s25;s26;/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;7.8206,1.4931,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.5952,4.3759,0;8.5952,4.38,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5931,5.3779,0;-1.5242,3.8761,0;6.9541,.9939,0;-.8653,-.5013,0;7.5972,3.3779,0;-1.5182,1.8762,0;7.5952,4.3779,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;7.1596,5.627,0;-1.0919,4.1274,0;

Duplicates ChEBI187809

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.sdf

Formula	C₁₇H₁₄O₁₃S₂
MW	490.41
InChIKey	QFXPVCDOALBRGI-ARKZRILENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.04
logP	3.7076
PSA	212.86
MR	107.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.26412
PM7_Total_Energy_ev	-6467.5166
PM7_Electronic_Energy_ev	-49265.31927
PM7_Dipole_Debye	4.88662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.543
PM7_COSMO_Area_square_ang	417.01
PM7_COSMO_Volue_cubic_ang	472.02
PM7_Electron_Affinity_ev	1.543
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.4035
PM7_Electronigativity_ev	5.4035
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.7816101865043388
OPENEYE_Name	[5-hydroxy-6-methoxy-2-(3-methoxy-4-sulfooxy-phenyl)-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OS(=O)(=O)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)OS(=O)(=O)O
InChI	1/C17H14O13S2/c1-26-12-5-8(3-4-10(12)29-31(20,21)22)11-6-9(18)15-13(28-11)7-14(30-32(23,24)25)17(27-2)16(15)19/h3-7,19H,1-2H3,(H,20,21,22)(H,23,24,25)/f/h20,23H
InChI_3D	1S/C17H14O13S2/c1-26-12-5-8(3-4-10(12)29-31(20,21)22)11-6-9(18)15-13(28-11)7-14(30-32(23,24)25)17(27-2)16(15)19/h3-7,19H,1-2H3,(H,20,21,22)(H,23,24,25)
AuxInfo	1/1/N:16,17,1,2,3,13,4,5,15,8,14,9,7,10,6,11,12,18,24,19,20,25,21,22,26,27,28,23,29,30,31,32/E:(20,21,22)(23,24,25)/F:16,17,1,2,3,13,4,5,15,8,14,9,7,10,6,11,12,18,24,25,19,20,26,21,22,27,28,23,29,30,31,32/E:(21,22)(24,25)/CRV:31.6,32.6/rA:46nCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;d15;;;;;s7s14;s11;;;s9s16;s12s17;s8;s10;d19d20s25s29;d21d22s26s30;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s24;s25;s26;/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;7.8206,1.4931,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.5952,4.3759,0;8.5952,4.38,0;-.5212,2.8791,0;-2.5212,2.8732,0;2.6052,1.5109,0;.8675,-1.4978,0;7.5931,5.3779,0;-1.5242,3.8761,0;6.9541,.9939,0;-.8653,-.5013,0;7.5972,3.3779,0;-1.5182,1.8762,0;7.5952,4.3779,0;-1.5212,2.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;7.1596,5.627,0;-1.0919,4.1274,0;
Duplicates	ChEBI187809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187809.sdf