CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187775_s0 (102179)

Formula C₂₀H₁₈O₁₂S

MW 482.42

InChIKey CQOFEJSADCVBEH-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.51

logP 1.6387

PSA 212.57

MR 111.098

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.14242

PM7_Total_Energy_ev -6419.42713

PM7_Electronic_Energy_ev -56054.04508

PM7_Dipole_Debye 4.71582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 385.96

PM7_COSMO_Volue_cubic_ang 490.8

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 3.265333178222429

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(CO4)O)O)OS(=O)(=O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1OC[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O

InChI 1/C20H18O12S/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(18(15)31-14)19-20(32-33(27,28)29)17(26)13(25)7-30-19/h1-6,13,17,19-23,25-26H,7H2,(H,27,28,29)/f/h27H

InChI_3D 1S/C20H18O12S/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(18(15)31-14)19-20(32-33(27,28)29)17(26)13(25)7-30-19/h1-6,13,17,19-23,25-26H,7H2,(H,27,28,29)/t13-,17-,19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,16,6,10,11,12,15,18,14,7,8,20,9,17,19,26,27,28,21,29,30,22,23,31,25,24,32,33/E:(1,2)(3,4)(27,28,29)/F:1,2,3,4,5,13,16,6,10,11,12,15,18,14,7,8,20,9,17,19,26,27,28,21,29,30,31,22,23,25,24,32,33/E:(1,2)(3,4)(28,29)/CRV:33.6/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;s8;s16;s17;s18s19;d15;;;s9s14;s16s17;s10;s11;s12;s18;s20;;s19;d22d23s31s32;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.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;6.9552,3.0005,0;.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;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.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;6.9563,3.5005,0;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 ChEBI187775_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.sdf

Formula	C₂₀H₁₈O₁₂S
MW	482.42
InChIKey	CQOFEJSADCVBEH-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.51
logP	1.6387
PSA	212.57
MR	111.098
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.14242
PM7_Total_Energy_ev	-6419.42713
PM7_Electronic_Energy_ev	-56054.04508
PM7_Dipole_Debye	4.71582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	385.96
PM7_COSMO_Volue_cubic_ang	490.8
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	3.265333178222429
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-4,5-dihydroxy-tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(CO4)O)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1OC[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O
InChI	1/C20H18O12S/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(18(15)31-14)19-20(32-33(27,28)29)17(26)13(25)7-30-19/h1-6,13,17,19-23,25-26H,7H2,(H,27,28,29)/f/h27H
InChI_3D	1S/C20H18O12S/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(18(15)31-14)19-20(32-33(27,28)29)17(26)13(25)7-30-19/h1-6,13,17,19-23,25-26H,7H2,(H,27,28,29)/t13-,17-,19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,16,6,10,11,12,15,18,14,7,8,20,9,17,19,26,27,28,21,29,30,22,23,31,25,24,32,33/E:(1,2)(3,4)(27,28,29)/F:1,2,3,4,5,13,16,6,10,11,12,15,18,14,7,8,20,9,17,19,26,27,28,21,29,30,31,22,23,25,24,32,33/E:(1,2)(3,4)(28,29)/CRV:33.6/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;s8;s16;s17;s18s19;d15;;;s9s14;s16s17;s10;s11;s12;s18;s20;;s19;d22d23s31s32;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.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;6.9552,3.0005,0;.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;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.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;6.9563,3.5005,0;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	ChEBI187775_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187775_s0.sdf