CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109486 (10187)

Formula C₂₀H₂₂O₃S

MW 342.45

InChIKey XIILQINDRFMPIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 5.412

PSA 51.75

MR 98.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.21238

PM7_Total_Energy_ev -3815.46837

PM7_Electronic_Energy_ev -29270.5055

PM7_Dipole_Debye 7.79682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 365.65

PM7_COSMO_Volue_cubic_ang 412.39

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.730961602472658

OPENEYE_Name 1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)COC

Canonical_SMILES COCc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3

InChI_3D 1S/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3

AuxInfo 1/0/N:18,19,17,15,16,5,6,1,2,3,4,7,8,20,11,9,10,12,13,14,21,22,23,24/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;s11;;;s18s20;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;-2,3.0104,0;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;0,3.5104,0;.5,3.0104,0;

Duplicates CHEMBL109486

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.sdf

Formula	C₂₀H₂₂O₃S
MW	342.45
InChIKey	XIILQINDRFMPIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	5.412
PSA	51.75
MR	98.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.21238
PM7_Total_Energy_ev	-3815.46837
PM7_Electronic_Energy_ev	-29270.5055
PM7_Dipole_Debye	7.79682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	365.65
PM7_COSMO_Volue_cubic_ang	412.39
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.730961602472658
OPENEYE_Name	1-(methoxymethyl)-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)COC
Canonical_SMILES	COCc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3
InChI_3D	1S/C20H22O3S/c1-23-14-15-6-8-16(9-7-15)19-4-3-5-20(19)17-10-12-18(13-11-17)24(2,21)22/h6-13H,3-5,14H2,1-2H3
AuxInfo	1/0/N:18,19,17,15,16,5,6,1,2,3,4,7,8,20,11,9,10,12,13,14,21,22,23,24/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;s11;;;s18s20;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;-2,3.0104,0;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;0,3.5104,0;.5,3.0104,0;
Duplicates	CHEMBL109486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109486.sdf