CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195993 (2538749)

Formula C₁₆H₁₆O₂S

MW 272.36

InChIKey YEEWCOFYHREBKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.6059

PSA 42.52

MR 78.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.65127

PM7_Total_Energy_ev -2947.88235

PM7_Electronic_Energy_ev -19838.25697

PM7_Dipole_Debye 6.47632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 295.38

PM7_COSMO_Volue_cubic_ang 333.9

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 2.6990041155499633

OPENEYE_Name 1-methyl-4-[(~{E})-3-phenylprop-1-enyl]sulfonyl-benzene

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

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)/C=C/Cc1ccccc1

InChI 1/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3

InChI_3D 1S/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3/b13-5+

AuxInfo 1/0/N:15,1,2,3,13,4,5,16,6,7,8,9,14,10,11,12,17,18,19/E:(3,4)(6,7)(9,10)(11,12)(17,18)/CRV:19.6/rA:35nCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;w13;s10;s11s13;;;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0129,4.7439,0;-5.0129,3.0089,0;-4.0077,4.7439,0;-4.0077,3.0089,0;-5.5104,3.8764,0;0,2.0104,0;-3.5,3.8764,0;-1,3.0104,0;-1.5,3.8764,0;-6.5104,3.8764,0;0,3.0104,0;-2.5,4.8764,0;-2.5,2.8764,0;-2.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2635,5.1766,0;-5.2635,2.5763,0;-3.759,5.1777,0;-3.759,2.5752,0;-1.25,2.5774,0;-1.25,4.3094,0;-6.5104,3.3764,0;-6.5104,4.3764,0;-7.0104,3.8764,0;0,3.5104,0;.5,3.0104,0;

Duplicates CHEMBL5195993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.sdf

Formula	C₁₆H₁₆O₂S
MW	272.36
InChIKey	YEEWCOFYHREBKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.6059
PSA	42.52
MR	78.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.65127
PM7_Total_Energy_ev	-2947.88235
PM7_Electronic_Energy_ev	-19838.25697
PM7_Dipole_Debye	6.47632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	295.38
PM7_COSMO_Volue_cubic_ang	333.9
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	2.6990041155499633
OPENEYE_Name	1-methyl-4-[(~{E})-3-phenylprop-1-enyl]sulfonyl-benzene
SMILES	c1ccc(cc1)CC=CS(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)/C=C/Cc1ccccc1
InChI	1/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3
InChI_3D	1S/C16H16O2S/c1-14-9-11-16(12-10-14)19(17,18)13-5-8-15-6-3-2-4-7-15/h2-7,9-13H,8H2,1H3/b13-5+
AuxInfo	1/0/N:15,1,2,3,13,4,5,16,6,7,8,9,14,10,11,12,17,18,19/E:(3,4)(6,7)(9,10)(11,12)(17,18)/CRV:19.6/rA:35nCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;w13;s10;s11s13;;;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0129,4.7439,0;-5.0129,3.0089,0;-4.0077,4.7439,0;-4.0077,3.0089,0;-5.5104,3.8764,0;0,2.0104,0;-3.5,3.8764,0;-1,3.0104,0;-1.5,3.8764,0;-6.5104,3.8764,0;0,3.0104,0;-2.5,4.8764,0;-2.5,2.8764,0;-2.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2635,5.1766,0;-5.2635,2.5763,0;-3.759,5.1777,0;-3.759,2.5752,0;-1.25,2.5774,0;-1.25,4.3094,0;-6.5104,3.3764,0;-6.5104,4.3764,0;-7.0104,3.8764,0;0,3.5104,0;.5,3.0104,0;
Duplicates	CHEMBL5195993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195993.sdf