CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108442 (9032)

Formula C₁₇H₂₆O₃S₂

MW 342.51

InChIKey PSBAOYYJFPVOPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.6133

PSA 97.13

MR 94.4618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.57415

PM7_Total_Energy_ev -3679.32203

PM7_Electronic_Energy_ev -29847.30665

PM7_Dipole_Debye 4.3274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 336.85

PM7_COSMO_Volue_cubic_ang 410.44

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.408417487388902

OPENEYE_Name methyl (~{E})-3-[(1~{R},3~{a}~{S},7~{a}~{R})-3~{a}-hydroxy-7~{a}-methyl-spiro[1,2,3,4,6,7-hexahydroindene-5,2'-1,3-dithiane]-1-yl]prop-2-enoate

SMILES C(=CC1CCC2(C1(CCC3(C2)SCCCS3)C)O)C(=O)OC

Canonical_SMILES COC(=O)/C=C/[C@H]1CC[C@]2([C@]1(C)CCC1(C2)SCCCS1)O

InChI 1/C17H26O3S2/c1-15-8-9-17(21-10-3-11-22-17)12-16(15,19)7-6-13(15)4-5-14(18)20-2/h4-5,13,19H,3,6-12H2,1-2H3

InChI_3D 1S/C17H26O3S2/c1-15-8-9-17(21-10-3-11-22-17)12-16(15,19)7-6-13(15)4-5-14(18)20-2/h4-5,13,19H,3,6-12H2,1-2H3/b5-4+/t13-,15+,16-/m0/s1

AuxInfo 1/0/N:16,17,8,2,1,4,6,5,7,10,11,9,12,3,13,14,15,18,19,20,21,22/E:(10,11)(21,22)/rA:48cCCCCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;;;s8;s8;s2s4;s5s12;s6s9s13;s7s9;s13;;d3;s14;s3s17;s10s15;s11s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s19;/rC:;-.5,-.866,0;-.5,.866,0;-.9135,-2.1388,0;1.6691,-2.4752,0;-.809,-3.1333,0;2.1691,-3.3412,0;2.6691,-5.9393,0;.6691,-4.2072,0;3.1691,-5.0733,0;1.6691,-5.9393,0;0,-1.7321,0;.6691,-2.4752,0;.1691,-3.3412,0;1.6691,-4.2072,0;1.3809,-.8765,0;1,1.7321,0;-1.5,.866,0;1.1691,-3.3412,0;0,1.7321,0;2.6691,-4.2072,0;1.1691,-5.0733,0;.5,0,0;-1,-.866,0;-1.4026,-2.2427,0;-1.0681,-1.6633,0;1.5823,-1.9828,0;2.139,-2.3042,0;-.8613,-3.6306,0;-1.309,-3.1333,0;2.5522,-3.0198,0;2.5522,-3.6626,0;3.139,-6.1103,0;2.5823,-6.4317,0;.756,-4.6997,0;.1993,-4.3783,0;3.5522,-4.7519,0;3.5522,-5.3947,0;1.756,-6.4317,0;1.1993,-6.1103,0;.4045,-1.4382,0;.9241,-.6731,0;1.8377,-1.0799,0;1.5843,-.4197,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;1.4191,-3.7742,0;

Duplicates CHEMBL108442

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.sdf

Formula	C₁₇H₂₆O₃S₂
MW	342.51
InChIKey	PSBAOYYJFPVOPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.6133
PSA	97.13
MR	94.4618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.57415
PM7_Total_Energy_ev	-3679.32203
PM7_Electronic_Energy_ev	-29847.30665
PM7_Dipole_Debye	4.3274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	336.85
PM7_COSMO_Volue_cubic_ang	410.44
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.408417487388902
OPENEYE_Name	methyl (~{E})-3-[(1~{R},3~{a}~{S},7~{a}~{R})-3~{a}-hydroxy-7~{a}-methyl-spiro[1,2,3,4,6,7-hexahydroindene-5,2'-1,3-dithiane]-1-yl]prop-2-enoate
SMILES	C(=CC1CCC2(C1(CCC3(C2)SCCCS3)C)O)C(=O)OC
Canonical_SMILES	COC(=O)/C=C/[C@H]1CC[C@]2([C@]1(C)CCC1(C2)SCCCS1)O
InChI	1/C17H26O3S2/c1-15-8-9-17(21-10-3-11-22-17)12-16(15,19)7-6-13(15)4-5-14(18)20-2/h4-5,13,19H,3,6-12H2,1-2H3
InChI_3D	1S/C17H26O3S2/c1-15-8-9-17(21-10-3-11-22-17)12-16(15,19)7-6-13(15)4-5-14(18)20-2/h4-5,13,19H,3,6-12H2,1-2H3/b5-4+/t13-,15+,16-/m0/s1
AuxInfo	1/0/N:16,17,8,2,1,4,6,5,7,10,11,9,12,3,13,14,15,18,19,20,21,22/E:(10,11)(21,22)/rA:48cCCCCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;;;s8;s8;s2s4;s5s12;s6s9s13;s7s9;s13;;d3;s14;s3s17;s10s15;s11s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s19;/rC:;-.5,-.866,0;-.5,.866,0;-.9135,-2.1388,0;1.6691,-2.4752,0;-.809,-3.1333,0;2.1691,-3.3412,0;2.6691,-5.9393,0;.6691,-4.2072,0;3.1691,-5.0733,0;1.6691,-5.9393,0;0,-1.7321,0;.6691,-2.4752,0;.1691,-3.3412,0;1.6691,-4.2072,0;1.3809,-.8765,0;1,1.7321,0;-1.5,.866,0;1.1691,-3.3412,0;0,1.7321,0;2.6691,-4.2072,0;1.1691,-5.0733,0;.5,0,0;-1,-.866,0;-1.4026,-2.2427,0;-1.0681,-1.6633,0;1.5823,-1.9828,0;2.139,-2.3042,0;-.8613,-3.6306,0;-1.309,-3.1333,0;2.5522,-3.0198,0;2.5522,-3.6626,0;3.139,-6.1103,0;2.5823,-6.4317,0;.756,-4.6997,0;.1993,-4.3783,0;3.5522,-4.7519,0;3.5522,-5.3947,0;1.756,-6.4317,0;1.1993,-6.1103,0;.4045,-1.4382,0;.9241,-.6731,0;1.8377,-1.0799,0;1.5843,-.4197,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;1.4191,-3.7742,0;
Duplicates	CHEMBL108442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108442.sdf