CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100156 (170)

Formula C₁₇H₁₄O₂S₂

MW 314.42

InChIKey MIXPATJWNGBREU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

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 4.49

logP 5.5664

PSA 70.76

MR 88.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.66413

PM7_Total_Energy_ev -3220.28104

PM7_Electronic_Energy_ev -22531.46457

PM7_Dipole_Debye 5.93012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 314.01

PM7_COSMO_Volue_cubic_ang 360.82

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.94888411649535

OPENEYE_Name 3-(4-methylsulfonylphenyl)-4-phenyl-thiophene

SMILES c1ccc(cc1)c2cscc2c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1cscc1c1ccccc1

InChI 1/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3

InChI_3D 1S/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;d10s12;d11s13s14;s8d9;;;;s10s11;s16s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.768,-2.4376,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.7821,1.1061,0;1.789,1.1056,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;

Duplicates CHEMBL100156

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.sdf

Formula	C₁₇H₁₄O₂S₂
MW	314.42
InChIKey	MIXPATJWNGBREU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
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	4.49
logP	5.5664
PSA	70.76
MR	88.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.66413
PM7_Total_Energy_ev	-3220.28104
PM7_Electronic_Energy_ev	-22531.46457
PM7_Dipole_Debye	5.93012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	314.01
PM7_COSMO_Volue_cubic_ang	360.82
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.94888411649535
OPENEYE_Name	3-(4-methylsulfonylphenyl)-4-phenyl-thiophene
SMILES	c1ccc(cc1)c2cscc2c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1cscc1c1ccccc1
InChI	1/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3
InChI_3D	1S/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;d10s12;d11s13s14;s8d9;;;;s10s11;s16s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.768,-2.4376,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.7821,1.1061,0;1.789,1.1056,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;
Duplicates	CHEMBL100156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.sdf