CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187271_s0 (101707)

Formula C₂₀H₁₈O₁₁S

MW 466.42

InChIKey PATPNPZJXVMKBT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.62

logP 1.9331

PSA 192.34

MR 109.075

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.03674

PM7_Total_Energy_ev -6123.97338

PM7_Electronic_Energy_ev -53342.24444

PM7_Dipole_Debye 4.94915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 376.47

PM7_COSMO_Volue_cubic_ang 480.2

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 3.298285830429733

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-2-(5,7-dihydroxy-4-oxo-2-phenyl-chromen-8-yl)-4,5-dihydroxy-tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(CO4)O)O)OS(=O)(=O)O

Canonical_SMILES O[C@H]1[C@@H](O)CO[C@H]([C@@H]1OS(=O)(=O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C20H18O11S/c21-10-6-11(22)16(19-20(31-32(26,27)28)17(25)13(24)8-29-19)18-15(10)12(23)7-14(30-18)9-4-2-1-3-5-9/h1-7,13,17,19-22,24-25H,8H2,(H,26,27,28)/f/h26H

InChI_3D 1S/C20H18O11S/c21-10-6-11(22)16(19-20(31-32(26,27)28)17(25)13(24)8-29-19)18-15(10)12(23)7-14(30-18)9-4-2-1-3-5-9/h1-7,13,17,19-22,24-25H,8H2,(H,26,27,28)/t13-,17-,19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,16,7,11,12,15,18,14,8,9,20,10,17,19,26,27,21,28,29,22,23,30,25,24,31,32/E:(2,3)(4,5)(26,27,28)/F:1,2,3,4,5,6,13,16,7,11,12,15,18,14,8,9,20,10,17,19,26,27,21,28,29,30,22,23,25,24,31,32/E:(2,3)(4,5)(27,28)/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;s9;s16;s17;s18s19;d15;;;s10s14;s16s17;s11;s12;s18;s20;;s19;d22d23s30s31;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4952,3.8642,0;.8674,3.2638,0;2.1474,4.8073,0;.5195,4.2069,0;1.1613,4.9739,0;2.5998,-1.5032,0;-1.7121,4.0655,0;-.7063,2.3368,0;2.6052,1.5109,0;1.857,3.0877,0;.8675,-1.4978,0;-1.5182,1.8762,0;2.1365,6.5573,0;-.3572,5.8438,0;-2.0735,2.6983,0;-.3448,3.704,0;-1.2092,3.2012,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;2.9266,4.1169,0;2.8197,3.4838,0;.3752,3.1758,0;2.6393,4.8967,0;.1972,4.5892,0;1.3298,5.4446,0;1.3004,-1.748,0;-1.9504,1.6249,0;2.5679,6.8099,0;-.3588,6.3438,0;-2.5074,2.9468,0;

Duplicates ChEBI187271_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.sdf

Formula	C₂₀H₁₈O₁₁S
MW	466.42
InChIKey	PATPNPZJXVMKBT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.62
logP	1.9331
PSA	192.34
MR	109.075
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.03674
PM7_Total_Energy_ev	-6123.97338
PM7_Electronic_Energy_ev	-53342.24444
PM7_Dipole_Debye	4.94915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	376.47
PM7_COSMO_Volue_cubic_ang	480.2
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	3.298285830429733
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-2-(5,7-dihydroxy-4-oxo-2-phenyl-chromen-8-yl)-4,5-dihydroxy-tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(CO4)O)O)OS(=O)(=O)O
Canonical_SMILES	O[C@H]1[C@@H](O)CO[C@H]([C@@H]1OS(=O)(=O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C20H18O11S/c21-10-6-11(22)16(19-20(31-32(26,27)28)17(25)13(24)8-29-19)18-15(10)12(23)7-14(30-18)9-4-2-1-3-5-9/h1-7,13,17,19-22,24-25H,8H2,(H,26,27,28)/f/h26H
InChI_3D	1S/C20H18O11S/c21-10-6-11(22)16(19-20(31-32(26,27)28)17(25)13(24)8-29-19)18-15(10)12(23)7-14(30-18)9-4-2-1-3-5-9/h1-7,13,17,19-22,24-25H,8H2,(H,26,27,28)/t13-,17-,19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,16,7,11,12,15,18,14,8,9,20,10,17,19,26,27,21,28,29,22,23,30,25,24,31,32/E:(2,3)(4,5)(26,27,28)/F:1,2,3,4,5,6,13,16,7,11,12,15,18,14,8,9,20,10,17,19,26,27,21,28,29,30,22,23,25,24,31,32/E:(2,3)(4,5)(27,28)/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;s9;s16;s17;s18s19;d15;;;s10s14;s16s17;s11;s12;s18;s20;;s19;d22d23s30s31;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4952,3.8642,0;.8674,3.2638,0;2.1474,4.8073,0;.5195,4.2069,0;1.1613,4.9739,0;2.5998,-1.5032,0;-1.7121,4.0655,0;-.7063,2.3368,0;2.6052,1.5109,0;1.857,3.0877,0;.8675,-1.4978,0;-1.5182,1.8762,0;2.1365,6.5573,0;-.3572,5.8438,0;-2.0735,2.6983,0;-.3448,3.704,0;-1.2092,3.2012,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;2.9266,4.1169,0;2.8197,3.4838,0;.3752,3.1758,0;2.6393,4.8967,0;.1972,4.5892,0;1.3298,5.4446,0;1.3004,-1.748,0;-1.9504,1.6249,0;2.5679,6.8099,0;-.3588,6.3438,0;-2.5074,2.9468,0;
Duplicates	ChEBI187271_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187271_s0.sdf