CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192054_s0 (105746)

Formula C₂₀H₂₂O₁₁S

MW 470.45

InChIKey WYPZTOJGOQAJJD-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.62

logP 1.0037

PSA 191.59

MR 110.201

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.5757

PM7_Total_Energy_ev -6177.39364

PM7_Electronic_Energy_ev -55462.49251

PM7_Dipole_Debye 5.35143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 367.73

PM7_COSMO_Volue_cubic_ang 507.37

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.9320540844366727

OPENEYE_Name [3-[(~{Z})-2-(4-hydroxyphenyl)vinyl]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(cc3)O)cc(c2)OS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-14-7-12(8-15(9-14)31-32(26,27)28)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/f/h26H

InChI_3D 1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-14-7-12(8-15(9-14)31-32(26,27)28)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,26,25,27,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,26,25,27,29,21,22,30,23,31,32/E:(3,4)(5,6)(27,28)/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s15;s16;s17;s18;;;s18s19;s10;s15;s16;s17;s20;;s11s19;s12;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:2.9303,7.133,0;4.56,6.5379,0;3.2751,8.0772,0;4.9048,7.4821,0;2.5458,3.5487,0;4.1748,2.9511,0;2.8429,1.8392,0;3.5745,6.3681,0;3.5305,3.7227,0;4.2641,8.2566,0;2.1987,2.6108,0;3.8342,2.0054,0;3.2315,5.4288,0;3.8735,4.6621,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.7698,1.8185,0;6.1122,-.152,0;0,2.0104,0;4.6071,9.1959,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;6.9262,1.0045,0;1.2132,2.441,0;4.9558,.6621,0;5.941,.8333,0;2.4379,7.046,0;4.8805,6.1541,0;2.9529,8.4596,0;5.3976,7.567,0;2.2253,3.9325,0;4.6671,3.0382,0;2.6694,1.3703,0;2.739,5.3425,0;4.366,4.7484,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2861,9.5793,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.0984,1.4739,0;

Duplicates ChEBI192054_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.sdf

Formula	C₂₀H₂₂O₁₁S
MW	470.45
InChIKey	WYPZTOJGOQAJJD-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.62
logP	1.0037
PSA	191.59
MR	110.201
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.5757
PM7_Total_Energy_ev	-6177.39364
PM7_Electronic_Energy_ev	-55462.49251
PM7_Dipole_Debye	5.35143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	367.73
PM7_COSMO_Volue_cubic_ang	507.37
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.9320540844366727
OPENEYE_Name	[3-[(~{Z})-2-(4-hydroxyphenyl)vinyl]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(cc3)O)cc(c2)OS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-14-7-12(8-15(9-14)31-32(26,27)28)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/f/h26H
InChI_3D	1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-14-7-12(8-15(9-14)31-32(26,27)28)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,26,25,27,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,26,25,27,29,21,22,30,23,31,32/E:(3,4)(5,6)(27,28)/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s15;s16;s17;s18;;;s18s19;s10;s15;s16;s17;s20;;s11s19;s12;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:2.9303,7.133,0;4.56,6.5379,0;3.2751,8.0772,0;4.9048,7.4821,0;2.5458,3.5487,0;4.1748,2.9511,0;2.8429,1.8392,0;3.5745,6.3681,0;3.5305,3.7227,0;4.2641,8.2566,0;2.1987,2.6108,0;3.8342,2.0054,0;3.2315,5.4288,0;3.8735,4.6621,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.7698,1.8185,0;6.1122,-.152,0;0,2.0104,0;4.6071,9.1959,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;6.9262,1.0045,0;1.2132,2.441,0;4.9558,.6621,0;5.941,.8333,0;2.4379,7.046,0;4.8805,6.1541,0;2.9529,8.4596,0;5.3976,7.567,0;2.2253,3.9325,0;4.6671,3.0382,0;2.6694,1.3703,0;2.739,5.3425,0;4.366,4.7484,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.2861,9.5793,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.0984,1.4739,0;
Duplicates	ChEBI192054_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192054_s0.sdf