CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198793 (2541727)

Formula C₁₆H₁₆O₃S

MW 288.36

InChIKey JYMQYLPCEHSNDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 4

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 3.07

logP 4.4422

PSA 51.75

MR 79.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.05237

PM7_Total_Energy_ev -3242.66122

PM7_Electronic_Energy_ev -21266.14745

PM7_Dipole_Debye 5.0192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 317.33

PM7_COSMO_Volue_cubic_ang 342.22

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.563345306939502

OPENEYE_Name 1-methyl-4-[(~{Z})-3-phenoxyallyl]sulfonyl-benzene

SMILES c1ccc(cc1)OC=CCS(=O)(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)C/C=COc1ccccc1

InChI 1/C16H16O3S/c1-14-8-10-16(11-9-14)20(17,18)13-5-12-19-15-6-3-2-4-7-15/h2-12H,13H2,1H3

InChI_3D 1S/C16H16O3S/c1-14-8-10-16(11-9-14)20(17,18)13-5-12-19-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b12-5-

AuxInfo 1/0/N:15,1,2,3,13,6,7,4,5,8,9,14,16,10,11,12,17,18,19,20/E:(3,4)(6,7)(8,9)(10,11)(17,18)/CRV:20.6/rA:36nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;w13;s10;s13;;;s11s14;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,7.5181,0;-5.2081,6.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,7.0155,0;-4.3375,5.513,0;-5.2052,7.0156,0;0,2.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-.866,3.5104,0;-6.0712,7.5156,0;-1.7321,5.0104,0;-2.0981,6.3764,0;-3.0981,4.6444,0;0,3.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,8.0181,0;-5.6414,5.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,7.2668,0;-4.339,5.013,0;-.433,4.7604,0;-1.299,3.2604,0;-6.3212,7.0826,0;-5.8212,7.9486,0;-6.5042,7.7656,0;-1.9821,4.5774,0;-1.4821,5.4434,0;

Duplicates CHEMBL5198793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.sdf

Formula	C₁₆H₁₆O₃S
MW	288.36
InChIKey	JYMQYLPCEHSNDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	4
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	3.07
logP	4.4422
PSA	51.75
MR	79.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.05237
PM7_Total_Energy_ev	-3242.66122
PM7_Electronic_Energy_ev	-21266.14745
PM7_Dipole_Debye	5.0192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	317.33
PM7_COSMO_Volue_cubic_ang	342.22
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.563345306939502
OPENEYE_Name	1-methyl-4-[(~{Z})-3-phenoxyallyl]sulfonyl-benzene
SMILES	c1ccc(cc1)OC=CCS(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)C/C=COc1ccccc1
InChI	1/C16H16O3S/c1-14-8-10-16(11-9-14)20(17,18)13-5-12-19-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChI_3D	1S/C16H16O3S/c1-14-8-10-16(11-9-14)20(17,18)13-5-12-19-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b12-5-
AuxInfo	1/0/N:15,1,2,3,13,6,7,4,5,8,9,14,16,10,11,12,17,18,19,20/E:(3,4)(6,7)(8,9)(10,11)(17,18)/CRV:20.6/rA:36nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;w13;s10;s13;;;s11s14;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,7.5181,0;-5.2081,6.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,7.0155,0;-4.3375,5.513,0;-5.2052,7.0156,0;0,2.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-.866,3.5104,0;-6.0712,7.5156,0;-1.7321,5.0104,0;-2.0981,6.3764,0;-3.0981,4.6444,0;0,3.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,8.0181,0;-5.6414,5.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,7.2668,0;-4.339,5.013,0;-.433,4.7604,0;-1.299,3.2604,0;-6.3212,7.0826,0;-5.8212,7.9486,0;-6.5042,7.7656,0;-1.9821,4.5774,0;-1.4821,5.4434,0;
Duplicates	CHEMBL5198793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198793.sdf