CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186052 (2527877)

Formula C₁₆H₁₄O₃S

MW 286.34

InChIKey WQTLGNAWXFBLOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.0567

PSA 59.59

MR 79.3865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.14983

PM7_Total_Energy_ev -3215.42387

PM7_Electronic_Energy_ev -21002.09029

PM7_Dipole_Debye 5.54611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 306.84

PM7_COSMO_Volue_cubic_ang 337.57

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 3.021624529971245

OPENEYE_Name phenyl-[4-(vinylsulfonylmethyl)phenyl]methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CS(=O)(=O)C=C

Canonical_SMILES C=CS(=O)(=O)Cc1ccc(cc1)C(=O)c1ccccc1

InChI 1/C16H14O3S/c1-2-20(18,19)12-13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14/h2-11H,1,12H2

InChI_3D 1S/C16H14O3S/c1-2-20(18,19)12-13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14/h2-11H,1,12H2

AuxInfo 1/0/N:13,14,1,2,3,4,5,8,9,6,7,16,12,10,11,15,17,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:20.6/rA:34nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10s11;s12;d15;;;s14s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.2052,7.7656,0;5.2052,6.7656,0;0,3.7604,0;3.4731,5.7656,0;-.866,4.2604,0;3.8391,7.1316,0;4.8391,5.3996,0;4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;5.6382,8.0156,0;4.7721,8.0156,0;5.6382,6.5156,0;3.7231,5.3326,0;3.2231,6.1986,0;

Duplicates CHEMBL5186052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.sdf

Formula	C₁₆H₁₄O₃S
MW	286.34
InChIKey	WQTLGNAWXFBLOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.0567
PSA	59.59
MR	79.3865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.14983
PM7_Total_Energy_ev	-3215.42387
PM7_Electronic_Energy_ev	-21002.09029
PM7_Dipole_Debye	5.54611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	306.84
PM7_COSMO_Volue_cubic_ang	337.57
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	3.021624529971245
OPENEYE_Name	phenyl-[4-(vinylsulfonylmethyl)phenyl]methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CS(=O)(=O)C=C
Canonical_SMILES	C=CS(=O)(=O)Cc1ccc(cc1)C(=O)c1ccccc1
InChI	1/C16H14O3S/c1-2-20(18,19)12-13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14/h2-11H,1,12H2
InChI_3D	1S/C16H14O3S/c1-2-20(18,19)12-13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14/h2-11H,1,12H2
AuxInfo	1/0/N:13,14,1,2,3,4,5,8,9,6,7,16,12,10,11,15,17,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:20.6/rA:34nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10s11;s12;d15;;;s14s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.2052,7.7656,0;5.2052,6.7656,0;0,3.7604,0;3.4731,5.7656,0;-.866,4.2604,0;3.8391,7.1316,0;4.8391,5.3996,0;4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;5.6382,8.0156,0;4.7721,8.0156,0;5.6382,6.5156,0;3.7231,5.3326,0;3.2231,6.1986,0;
Duplicates	CHEMBL5186052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186052.sdf