CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188286 (2530255)

Formula C₁₂H₁₀F₂N₂O₂S

MW 284.28

InChIKey BYWGQPADKNIGAJ-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.2931

PSA 91.02

MR 68.9594

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.53268

PM7_Total_Energy_ev -3679.98259

PM7_Electronic_Energy_ev -20288.30892

PM7_Dipole_Debye 5.49918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 285.3

PM7_COSMO_Volue_cubic_ang 302.62

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.2928832238919057

OPENEYE_Name 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)C(F)F

Canonical_SMILES FC(c1ccc(cc1)CSc1c[nH]c(=O)c(=O)[nH]1)F

InChI 1/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:1,2,3,4,7,11,5,6,8,12,9,10,17,18,13,14,15,16,19/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s6;s7s9;s8s10;d9;d10;s12;s12;s8s11;s1;s2;s3;s4;s7;s11;s11;s12;s13;s14;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.732,1.0001,0;-5.1993,-1.0151,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.6968,-1.8797,0;-5.7018,-.1506,0;-.8675,1.5026,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;-5.6316,-1.2664,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5188286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.sdf

Formula	C₁₂H₁₀F₂N₂O₂S
MW	284.28
InChIKey	BYWGQPADKNIGAJ-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.2931
PSA	91.02
MR	68.9594
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.53268
PM7_Total_Energy_ev	-3679.98259
PM7_Electronic_Energy_ev	-20288.30892
PM7_Dipole_Debye	5.49918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	285.3
PM7_COSMO_Volue_cubic_ang	302.62
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.2928832238919057
OPENEYE_Name	5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)C(F)F
Canonical_SMILES	FC(c1ccc(cc1)CSc1c[nH]c(=O)c(=O)[nH]1)F
InChI	1/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:1,2,3,4,7,11,5,6,8,12,9,10,17,18,13,14,15,16,19/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s6;s7s9;s8s10;d9;d10;s12;s12;s8s11;s1;s2;s3;s4;s7;s11;s11;s12;s13;s14;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.732,1.0001,0;-5.1993,-1.0151,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.6968,-1.8797,0;-5.7018,-.1506,0;-.8675,1.5026,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;-5.6316,-1.2664,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5188286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188286.sdf