CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109738_s0 (10480)

Formula C₂₅H₃₄O₉S

MW 510.6

InChIKey WXIDMVGKJBAEFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 4.9494

PSA 118.13

MR 130.424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.60747

PM7_Total_Energy_ev -6362.07472

PM7_Electronic_Energy_ev -57797.1774

PM7_Dipole_Debye 7.5857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 516.58

PM7_COSMO_Volue_cubic_ang 590.88

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.6961043062492385

OPENEYE_Name 2-[3-methoxy-2-propoxy-5-[(2~{R},5~{R})-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]phenyl]sulfonylethanol

SMILES c1c(cc(c(c1OC)OC)OC)C2CCC(O2)c3cc(c(c(c3)S(=O)(=O)CCO)OCCC)OC

Canonical_SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@H]1CC[C@@H](O1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3

InChI_3D 1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,13,14,24,23,25,1,2,3,4,5,6,15,16,7,8,9,12,10,11,29,26,27,30,31,32,33,34,28,35/E:(2,3)(12,13)(20,21)(27,28)(29,30)/CRV:35.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d7s8;d9;d4s11;;s13;s5s13;s6s14;;;;;;s17;s22;;s24;;;s15s16;s24;s7s18;s8s19;s9s20;s10s21;s11s23;s12s25d26d27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.6824,3.3314,0;-2.1837,2.4618,0;3.015,-.7574,0;3.7259,.8255,0;-1.1837,2.4661,0;2.9108,.2372,0;-1.1862,4.2012,0;-2.6875,3.3316,0;3.9261,-1.1697,0;-2.1913,4.2057,0;4.7412,-.5814,0;4.6452,.4191,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.9475,-3.9792,0;.3151,5.065,0;-4.1913,4.191,0;3.2143,-2.7487,0;-2.1938,5.9378,0;5.8491,-2.984,0;5.7506,-1.9889,0;7.0779,2.1747,0;6.267,1.5895,0;4.8709,1.8152,0;6.0413,.1935,0;.5008,1.5426,0;7.8888,2.7599,0;-.6849,5.0665,0;-3.6875,3.3272,0;4.026,-2.1647,0;-2.6926,5.071,0;5.6522,-.9938,0;5.4561,1.0043,0;-.1824,3.3314,0;-2.4324,2.028,0;2.6096,-1.05,0;3.6737,1.3228,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.5638,1.3845,0;5.4499,-4.0284,0;6.4451,-3.93,0;5.9967,-4.4768,0;.3144,4.565,0;.3159,5.565,0;.8151,5.0642,0;-3.7594,4.4429,0;-4.6232,3.9391,0;-4.4432,4.623,0;2.9223,-2.3428,0;3.5063,-3.1545,0;2.8084,-3.0407,0;-1.7604,5.6884,0;-2.6272,6.1872,0;-1.9444,6.3711,0;6.3466,-2.9348,0;5.3515,-3.0333,0;6.2482,-1.9397,0;5.2531,-2.0381,0;6.7853,2.5802,0;7.3705,1.7693,0;6.5596,1.1841,0;5.9744,1.995,0;7.8381,3.2574,0;

Duplicates CHEMBL109738_s0;CHEMBL299944

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.sdf

Formula	C₂₅H₃₄O₉S
MW	510.6
InChIKey	WXIDMVGKJBAEFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	4.9494
PSA	118.13
MR	130.424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.60747
PM7_Total_Energy_ev	-6362.07472
PM7_Electronic_Energy_ev	-57797.1774
PM7_Dipole_Debye	7.5857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	516.58
PM7_COSMO_Volue_cubic_ang	590.88
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.6961043062492385
OPENEYE_Name	2-[3-methoxy-2-propoxy-5-[(2~{R},5~{R})-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]phenyl]sulfonylethanol
SMILES	c1c(cc(c(c1OC)OC)OC)C2CCC(O2)c3cc(c(c(c3)S(=O)(=O)CCO)OCCC)OC
Canonical_SMILES	CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@H]1CC[C@@H](O1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3
InChI_3D	1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,13,14,24,23,25,1,2,3,4,5,6,15,16,7,8,9,12,10,11,29,26,27,30,31,32,33,34,28,35/E:(2,3)(12,13)(20,21)(27,28)(29,30)/CRV:35.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d7s8;d9;d4s11;;s13;s5s13;s6s14;;;;;;s17;s22;;s24;;;s15s16;s24;s7s18;s8s19;s9s20;s10s21;s11s23;s12s25d26d27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.6824,3.3314,0;-2.1837,2.4618,0;3.015,-.7574,0;3.7259,.8255,0;-1.1837,2.4661,0;2.9108,.2372,0;-1.1862,4.2012,0;-2.6875,3.3316,0;3.9261,-1.1697,0;-2.1913,4.2057,0;4.7412,-.5814,0;4.6452,.4191,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.9475,-3.9792,0;.3151,5.065,0;-4.1913,4.191,0;3.2143,-2.7487,0;-2.1938,5.9378,0;5.8491,-2.984,0;5.7506,-1.9889,0;7.0779,2.1747,0;6.267,1.5895,0;4.8709,1.8152,0;6.0413,.1935,0;.5008,1.5426,0;7.8888,2.7599,0;-.6849,5.0665,0;-3.6875,3.3272,0;4.026,-2.1647,0;-2.6926,5.071,0;5.6522,-.9938,0;5.4561,1.0043,0;-.1824,3.3314,0;-2.4324,2.028,0;2.6096,-1.05,0;3.6737,1.3228,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.5638,1.3845,0;5.4499,-4.0284,0;6.4451,-3.93,0;5.9967,-4.4768,0;.3144,4.565,0;.3159,5.565,0;.8151,5.0642,0;-3.7594,4.4429,0;-4.6232,3.9391,0;-4.4432,4.623,0;2.9223,-2.3428,0;3.5063,-3.1545,0;2.8084,-3.0407,0;-1.7604,5.6884,0;-2.6272,6.1872,0;-1.9444,6.3711,0;6.3466,-2.9348,0;5.3515,-3.0333,0;6.2482,-1.9397,0;5.2531,-2.0381,0;6.7853,2.5802,0;7.3705,1.7693,0;6.5596,1.1841,0;5.9744,1.995,0;7.8381,3.2574,0;
Duplicates	CHEMBL109738_s0;CHEMBL299944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109738_s0.sdf