CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100250 (273)

Formula C₁₇H₁₄O₂S₂

MW 314.42

InChIKey MSBASIVDVWMLRO-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 4.43

logP 5.5664

PSA 70.76

MR 88.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.48834

PM7_Total_Energy_ev -3220.4022

PM7_Electronic_Energy_ev -22614.4762

PM7_Dipole_Debye 6.00035

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 314.11

PM7_COSMO_Volue_cubic_ang 364.34

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.8522414285714284

OPENEYE_Name 3-(4-methylsulfonylphenyl)-2-phenyl-thiophene

SMILES c1ccc(cc1)c2c(ccs2)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1ccsc1c1ccccc1

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

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

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s6d7;d4s5;s10s12;s8d9;s13d14;;;;s11s16;s15s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;-.3065,.9518,0;1.5883,-.8097,0;2.9784,1.4902,0;1.0015,0,0;2.768,-2.4376,0;1.3133,.9518,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;-.7821,1.1061,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;

Duplicates CHEMBL100250

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.sdf

Formula	C₁₇H₁₄O₂S₂
MW	314.42
InChIKey	MSBASIVDVWMLRO-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	4.43
logP	5.5664
PSA	70.76
MR	88.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.48834
PM7_Total_Energy_ev	-3220.4022
PM7_Electronic_Energy_ev	-22614.4762
PM7_Dipole_Debye	6.00035
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	314.11
PM7_COSMO_Volue_cubic_ang	364.34
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.8522414285714284
OPENEYE_Name	3-(4-methylsulfonylphenyl)-2-phenyl-thiophene
SMILES	c1ccc(cc1)c2c(ccs2)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1ccsc1c1ccccc1
InChI	1/C17H14O2S2/c1-21(18,19)15-9-7-13(8-10-15)16-11-12-20-17(16)14-5-3-2-4-6-14/h2-12H,1H3
InChI_3D	1S/C17H14O2S2/c1-21(18,19)15-9-7-13(8-10-15)16-11-12-20-17(16)14-5-3-2-4-6-14/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s6d7;d4s5;s10s12;s8d9;s13d14;;;;s11s16;s15s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;-.3065,.9518,0;1.5883,-.8097,0;2.9784,1.4902,0;1.0015,0,0;2.768,-2.4376,0;1.3133,.9518,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;-.7821,1.1061,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;
Duplicates	CHEMBL100250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.sdf