CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191702 (2534033)

Formula C₁₂H₁₀F₂N₂O₂S

MW 284.28

InChIKey DLHGRKAZQBZUNQ-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 1.86

logP 2.2931

PSA 91.02

MR 68.9594

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.49622

PM7_Total_Energy_ev -3680.02543

PM7_Electronic_Energy_ev -20272.0023

PM7_Dipole_Debye 6.00482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 285.56

PM7_COSMO_Volue_cubic_ang 302.26

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.356464815779195

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

SMILES c1cc(ccc1C(F)F)SCc2c[nH]c(=O)c(=O)[nH]2

Canonical_SMILES FC(c1ccc(cc1)SCc1c[nH]c(=O)c(=O)[nH]1)F

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

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

AuxInfo 1/1/N:1,2,3,4,7,11,5,8,6,12,9,10,17,18,13,14,15,16,19/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s8;s5;s7s9;s8s10;d9;d10;s12;s12;s6s11;s1;s2;s3;s4;s7;s11;s11;s12;s13;s14;/rC:-.8747,4.5155,0;-2.6097,4.5105,0;-.8718,3.5103,0;-2.6068,3.5053,0;-1.7436,5.0105,0;-1.7378,3.0001,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7465,6.0105,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.7465,6.0076,0;-.7465,6.0134,0;-1.7349,2.0001,0;-.4428,4.7674,0;-3.0431,4.7599,0;-.4373,3.2628,0;-3.0398,3.2553,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.748,6.5105,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5191702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.sdf

Formula	C₁₂H₁₀F₂N₂O₂S
MW	284.28
InChIKey	DLHGRKAZQBZUNQ-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	1.86
logP	2.2931
PSA	91.02
MR	68.9594
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.49622
PM7_Total_Energy_ev	-3680.02543
PM7_Electronic_Energy_ev	-20272.0023
PM7_Dipole_Debye	6.00482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	285.56
PM7_COSMO_Volue_cubic_ang	302.26
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.356464815779195
OPENEYE_Name	5-[[4-(difluoromethyl)phenyl]sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1C(F)F)SCc2c[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	FC(c1ccc(cc1)SCc1c[nH]c(=O)c(=O)[nH]1)F
InChI	1/C12H10F2N2O2S/c13-10(14)7-1-3-9(4-2-7)19-6-8-5-15-11(17)12(18)16-8/h1-5,10H,6H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C12H10F2N2O2S/c13-10(14)7-1-3-9(4-2-7)19-6-8-5-15-11(17)12(18)16-8/h1-5,10H,6H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:1,2,3,4,7,11,5,8,6,12,9,10,17,18,13,14,15,16,19/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s8;s5;s7s9;s8s10;d9;d10;s12;s12;s6s11;s1;s2;s3;s4;s7;s11;s11;s12;s13;s14;/rC:-.8747,4.5155,0;-2.6097,4.5105,0;-.8718,3.5103,0;-2.6068,3.5053,0;-1.7436,5.0105,0;-1.7378,3.0001,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7465,6.0105,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.7465,6.0076,0;-.7465,6.0134,0;-1.7349,2.0001,0;-.4428,4.7674,0;-3.0431,4.7599,0;-.4373,3.2628,0;-3.0398,3.2553,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.748,6.5105,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5191702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191702.sdf