CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197546 (2540424)

Formula C₁₈H₂₆O₈S

MW 402.46

InChIKey UKHVZJCUSAZVAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.2533

PSA 161.98

MR 100.101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.43335

PM7_Total_Energy_ev -5101.3094

PM7_Electronic_Energy_ev -43613.63364

PM7_Dipole_Debye 3.6011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 364.12

PM7_COSMO_Volue_cubic_ang 457.64

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.616294920283952

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

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)c(O)c(c(c2C(=O)SC)CC)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H26O8S/c1-5-9-7(2)12(20)8(3)16(11(9)17(24)27-4)26-18-15(23)14(22)13(21)10(6-19)25-18/h10,13-15,18-23H,5-6H2,1-4H3

InChI_3D 1S/C18H26O8S/c1-5-9-7(2)12(20)8(3)16(11(9)17(24)27-4)26-18-15(23)14(22)13(21)10(6-19)25-18/h10,13-15,18-23H,5-6H2,1-4H3/t10-,13-,14+,15-,18+/m1/s1

AuxInfo 1/0/N:15,13,14,16,17,18,3,4,2,11,1,6,9,8,10,5,7,12,25,21,23,22,24,19,20,26,27/rA:53cCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;s8;s8;s9;s10;s3;s4;;;s2s15;s11;d7;s11s12;s6;s8;s9;s10;s18;s5s12;s7s16;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/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;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8986,3.2526,0;3.2349,1.0287,0;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;0,2.0104,0;5.2142,1.3651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;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;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;-2.311,4.168,0;

Duplicates CHEMBL5197546

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.sdf

Formula	C₁₈H₂₆O₈S
MW	402.46
InChIKey	UKHVZJCUSAZVAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.2533
PSA	161.98
MR	100.101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.43335
PM7_Total_Energy_ev	-5101.3094
PM7_Electronic_Energy_ev	-43613.63364
PM7_Dipole_Debye	3.6011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	364.12
PM7_COSMO_Volue_cubic_ang	457.64
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.616294920283952
OPENEYE_Name	~{S}-methyl 2-ethyl-4-hydroxy-3,5-dimethyl-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzenecarbothioate
SMILES	c1(c(c(c(c(c1OC2C(C(C(C(O2)CO)O)O)O)C)O)C)CC)C(=O)SC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)c(O)c(c(c2C(=O)SC)CC)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H26O8S/c1-5-9-7(2)12(20)8(3)16(11(9)17(24)27-4)26-18-15(23)14(22)13(21)10(6-19)25-18/h10,13-15,18-23H,5-6H2,1-4H3
InChI_3D	1S/C18H26O8S/c1-5-9-7(2)12(20)8(3)16(11(9)17(24)27-4)26-18-15(23)14(22)13(21)10(6-19)25-18/h10,13-15,18-23H,5-6H2,1-4H3/t10-,13-,14+,15-,18+/m1/s1
AuxInfo	1/0/N:15,13,14,16,17,18,3,4,2,11,1,6,9,8,10,5,7,12,25,21,23,22,24,19,20,26,27/rA:53cCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;s8;s8;s9;s10;s3;s4;;;s2s15;s11;d7;s11s12;s6;s8;s9;s10;s18;s5s12;s7s16;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;/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;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8986,3.2526,0;3.2349,1.0287,0;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;0,2.0104,0;5.2142,1.3651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;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;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;-2.311,4.168,0;
Duplicates	CHEMBL5197546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197546.sdf