CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184656_s0 (99354)

Formula C₂₁H₂₀O₁₅S

MW 544.44

InChIKey YTDZJZMYSLBDSK-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.02

logP 0.0179

PSA 262.26

MR 120.355

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.06714

PM7_Total_Energy_ev -7454.35596

PM7_Electronic_Energy_ev -68634.12936

PM7_Dipole_Debye 3.6497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 414.16

PM7_COSMO_Volue_cubic_ang 551.13

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.4905

PM7_Electronigativity_ev 5.4905

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.699299331206283

OPENEYE_Name [5-[5,7-dihydroxy-4-oxo-8-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)OS(=O)(=O)O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/f/h30H

InChI_3D 1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/t14-,16-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,21,5,8,10,15,11,14,9,19,6,17,16,18,12,7,20,33,27,28,22,29,31,30,32,23,24,34,25,26,35,36,37/E:(30,31,32)/F:1,2,3,4,13,21,5,8,10,15,11,14,9,19,6,17,16,18,12,7,20,33,27,28,22,29,31,30,32,34,23,24,25,26,35,36,37/E:(31,32)/CRV:37.6/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;s16;s16;s17;s18;s19;d15;;;s7s14;s19s20;s8;s10;s11;s16;s17;s18;s21;;s12s20;s9;d23d24s34s36;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;2.0163,5.0415,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;.6488,3.7824,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;7.6015,-1.3817,0;.8676,2.5138,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;1.9254,5.5331,0;2.1071,4.5498,0;6.9475,3.5016,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;7.1683,-1.6313,0;

Duplicates ChEBI184656_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.sdf

Formula	C₂₁H₂₀O₁₅S
MW	544.44
InChIKey	YTDZJZMYSLBDSK-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.02
logP	0.0179
PSA	262.26
MR	120.355
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.06714
PM7_Total_Energy_ev	-7454.35596
PM7_Electronic_Energy_ev	-68634.12936
PM7_Dipole_Debye	3.6497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	414.16
PM7_COSMO_Volue_cubic_ang	551.13
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.4905
PM7_Electronigativity_ev	5.4905
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.699299331206283
OPENEYE_Name	[5-[5,7-dihydroxy-4-oxo-8-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)OS(=O)(=O)O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/f/h30H
InChI_3D	1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)/t14-,16-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,21,5,8,10,15,11,14,9,19,6,17,16,18,12,7,20,33,27,28,22,29,31,30,32,23,24,34,25,26,35,36,37/E:(30,31,32)/F:1,2,3,4,13,21,5,8,10,15,11,14,9,19,6,17,16,18,12,7,20,33,27,28,22,29,31,30,32,34,23,24,25,26,35,36,37/E:(31,32)/CRV:37.6/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;s16;s16;s17;s18;s19;d15;;;s7s14;s19s20;s8;s10;s11;s16;s17;s18;s21;;s12s20;s9;d23d24s34s36;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;2.0163,5.0415,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;2.6052,1.5109,0;.6488,3.7824,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;7.6015,-1.3817,0;.8676,2.5138,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;1.9254,5.5331,0;2.1071,4.5498,0;6.9475,3.5016,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;7.1683,-1.6313,0;
Duplicates	ChEBI184656_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184656_s0.sdf