CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192801 (2535237)

Formula C₂₀H₂₈O₉S

MW 444.5

InChIKey XBUGMQWQKMEUKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 0.8241

PSA 168.05

MR 109.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.40321

PM7_Total_Energy_ev -5669.53244

PM7_Electronic_Energy_ev -51061.26367

PM7_Dipole_Debye 2.93592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 399.25

PM7_COSMO_Volue_cubic_ang 512.68

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.4869461460687523

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(5-ethyl-3-hydroxy-2,4-dimethyl-6-methylsulfanylcarbonyl-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1(c(c(c(c(c1OC2C(C(C(C(O2)COC(=O)C)O)O)O)C)O)C)CC)C(=O)SC

Canonical_SMILES CSC(=O)c1c(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)c(C)c(c(c1CC)C)O

InChI 1/C20H28O9S/c1-6-11-8(2)14(22)9(3)18(13(11)19(26)30-5)29-20-17(25)16(24)15(23)12(28-20)7-27-10(4)21/h12,15-17,20,22-25H,6-7H2,1-5H3

InChI_3D 1S/C20H28O9S/c1-6-11-8(2)14(22)9(3)18(13(11)19(26)30-5)29-20-17(25)16(24)15(23)12(28-20)7-27-10(4)21/h12,15-17,20,22-25H,6-7H2,1-5H3/t12-,15-,16+,17-,20+/m1/s1

AuxInfo 1/0/N:17,14,15,16,18,19,20,3,4,8,2,12,1,6,10,9,11,5,7,13,22,24,26,25,27,21,29,23,28,30/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;;s9;s9;s10;s11;s3;s4;s8;;;s2s17;s12;d7;d8;s12s13;s6;s9;s10;s11;s5s13;s8s20;s7s18;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/rC:3.2849,3.676,0;4.2697,3.8501,0;4.9139,3.0784,0;3.582,1.9665,0;2.9378,2.7381,0;4.5733,2.1328,0;2.644,4.4436,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8986,3.2526,0;3.2349,1.0287,0;-3.1494,5.1912,0;4.9556,5.7288,0;1.0179,5.0401,0;4.6127,4.7894,0;-1.4725,3.1448,0;2.9884,5.3825,0;-3.4435,3.4843,0;0,2.0104,0;5.2142,1.3651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;-1.8182,4.0831,0;1.6588,4.2724,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8116,3.7449,0;5.9857,2.7602,0;6.391,3.3396,0;3.7038,.8551,0;2.766,1.2023,0;3.0613,.5598,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;5.4253,5.5573,0;4.486,5.9002,0;5.1271,6.1984,0;.6341,4.7196,0;1.4017,5.3605,0;.6975,5.4239,0;5.0823,4.6179,0;4.143,4.9609,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.7068,1.4507,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;

Duplicates CHEMBL5192801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.sdf

Formula	C₂₀H₂₈O₉S
MW	444.5
InChIKey	XBUGMQWQKMEUKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	0.8241
PSA	168.05
MR	109.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.40321
PM7_Total_Energy_ev	-5669.53244
PM7_Electronic_Energy_ev	-51061.26367
PM7_Dipole_Debye	2.93592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	399.25
PM7_COSMO_Volue_cubic_ang	512.68
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.4869461460687523
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(5-ethyl-3-hydroxy-2,4-dimethyl-6-methylsulfanylcarbonyl-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1(c(c(c(c(c1OC2C(C(C(C(O2)COC(=O)C)O)O)O)C)O)C)CC)C(=O)SC
Canonical_SMILES	CSC(=O)c1c(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)c(C)c(c(c1CC)C)O
InChI	1/C20H28O9S/c1-6-11-8(2)14(22)9(3)18(13(11)19(26)30-5)29-20-17(25)16(24)15(23)12(28-20)7-27-10(4)21/h12,15-17,20,22-25H,6-7H2,1-5H3
InChI_3D	1S/C20H28O9S/c1-6-11-8(2)14(22)9(3)18(13(11)19(26)30-5)29-20-17(25)16(24)15(23)12(28-20)7-27-10(4)21/h12,15-17,20,22-25H,6-7H2,1-5H3/t12-,15-,16+,17-,20+/m1/s1
AuxInfo	1/0/N:17,14,15,16,18,19,20,3,4,8,2,12,1,6,10,9,11,5,7,13,22,24,26,25,27,21,29,23,28,30/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;;s9;s9;s10;s11;s3;s4;s8;;;s2s17;s12;d7;d8;s12s13;s6;s9;s10;s11;s5s13;s8s20;s7s18;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/rC:3.2849,3.676,0;4.2697,3.8501,0;4.9139,3.0784,0;3.582,1.9665,0;2.9378,2.7381,0;4.5733,2.1328,0;2.644,4.4436,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8986,3.2526,0;3.2349,1.0287,0;-3.1494,5.1912,0;4.9556,5.7288,0;1.0179,5.0401,0;4.6127,4.7894,0;-1.4725,3.1448,0;2.9884,5.3825,0;-3.4435,3.4843,0;0,2.0104,0;5.2142,1.3651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;-1.8182,4.0831,0;1.6588,4.2724,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8116,3.7449,0;5.9857,2.7602,0;6.391,3.3396,0;3.7038,.8551,0;2.766,1.2023,0;3.0613,.5598,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;5.4253,5.5573,0;4.486,5.9002,0;5.1271,6.1984,0;.6341,4.7196,0;1.4017,5.3605,0;.6975,5.4239,0;5.0823,4.6179,0;4.143,4.9609,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.7068,1.4507,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;
Duplicates	CHEMBL5192801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192801.sdf