CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191837_s0 (105581)

Formula C₂₀H₂₂O₁₁S

MW 470.45

InChIKey OPXYKICHKIQGOV-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 -401.34639

PM7_Total_Energy_ev -6177.35344

PM7_Electronic_Energy_ev -54868.78421

PM7_Dipole_Debye 3.49093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 378.65

PM7_COSMO_Volue_cubic_ang 508.07

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.8152960011675425

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

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

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(cc3)OS(=O)(=O)O)cc(c2)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)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/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)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,11,10,12,18,16,15,17,19,28,24,26,25,27,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,11,10,12,18,16,15,17,19,28,24,26,25,27,29,21,22,30,23,31,32/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;s11;s15;s16;s17;s20;;s12s19;s10;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:7.0887,.8227,0;5.7568,-.2892,0;7.7329,.0511,0;6.401,-1.0608,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;6.1039,.6487,0;3.8369,2.0128,0;7.3923,-.8946,0;3.5424,3.7226,0;2.1987,2.6108,0;5.463,1.4163,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;9.3279,-1.0815,0;9.6703,-3.052,0;0,2.0104,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;10.4844,-1.8955,0;1.2132,2.441,0;8.5139,-2.2379,0;9.4991,-2.0667,0;7.2602,1.2924,0;5.2641,-.3741,0;8.2253,.1382,0;6.2275,-1.5297,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.6352,1.8857,0;4.3056,.7757,0;-.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;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;10.6565,-1.4261,0;

Duplicates ChEBI191837_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.sdf

Formula	C₂₀H₂₂O₁₁S
MW	470.45
InChIKey	OPXYKICHKIQGOV-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	-401.34639
PM7_Total_Energy_ev	-6177.35344
PM7_Electronic_Energy_ev	-54868.78421
PM7_Dipole_Debye	3.49093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	378.65
PM7_COSMO_Volue_cubic_ang	508.07
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.8152960011675425
OPENEYE_Name	[4-[(~{Z})-2-[3-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)OS(=O)(=O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(cc3)OS(=O)(=O)O)cc(c2)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)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/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)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,11,10,12,18,16,15,17,19,28,24,26,25,27,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,11,10,12,18,16,15,17,19,28,24,26,25,27,29,21,22,30,23,31,32/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;s11;s15;s16;s17;s20;;s12s19;s10;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:7.0887,.8227,0;5.7568,-.2892,0;7.7329,.0511,0;6.401,-1.0608,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;6.1039,.6487,0;3.8369,2.0128,0;7.3923,-.8946,0;3.5424,3.7226,0;2.1987,2.6108,0;5.463,1.4163,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;9.3279,-1.0815,0;9.6703,-3.052,0;0,2.0104,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;10.4844,-1.8955,0;1.2132,2.441,0;8.5139,-2.2379,0;9.4991,-2.0667,0;7.2602,1.2924,0;5.2641,-.3741,0;8.2253,.1382,0;6.2275,-1.5297,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.6352,1.8857,0;4.3056,.7757,0;-.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;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;10.6565,-1.4261,0;
Duplicates	ChEBI191837_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191837_s0.sdf