CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108201 (8764)

Formula C₁₉H₂₀O₃S

MW 328.43

InChIKey RAUHMMADXJJVRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.2742

PSA 51.75

MR 93.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.0058

PM7_Total_Energy_ev -3665.68049

PM7_Electronic_Energy_ev -27392.3215

PM7_Dipole_Debye 6.56832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 344.3

PM7_COSMO_Volue_cubic_ang 389.84

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.6954373556231004

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

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

Canonical_SMILES COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3

InChI_3D 1S/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3

AuxInfo 1/0/N:18,19,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,22,23/E:(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;;s11s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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;-.866,3.5104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;

Duplicates CHEMBL108201;CHEMBL1163005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.sdf

Formula	C₁₉H₂₀O₃S
MW	328.43
InChIKey	RAUHMMADXJJVRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.2742
PSA	51.75
MR	93.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.0058
PM7_Total_Energy_ev	-3665.68049
PM7_Electronic_Energy_ev	-27392.3215
PM7_Dipole_Debye	6.56832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	344.3
PM7_COSMO_Volue_cubic_ang	389.84
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.6954373556231004
OPENEYE_Name	1-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3
InChI_3D	1S/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3
AuxInfo	1/0/N:18,19,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,22,23/E:(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;;s11s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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;-.866,3.5104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;
Duplicates	CHEMBL108201;CHEMBL1163005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108201.sdf