CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108586_s0_t0 (9203)

Formula C₁₅H₁₂BrFN₂O₂S

MW 383.24

InChIKey MXZUOJQWGVKCJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 4.51228

PSA 78.34

MR 87.7757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.29202

PM7_Total_Energy_ev -3831.18348

PM7_Electronic_Energy_ev -26765.03863

PM7_Dipole_Debye 10.98792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 314.13

PM7_COSMO_Volue_cubic_ang 367.04

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.1450516314199395

OPENEYE_Name (7~{R})-7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile

SMILES C(#N)C1=C(NC2=C(C1c3ccc(c(c3)Br)F)S(=O)(=O)CC2)C

Canonical_SMILES N#CC1=C(C)NC2=C([C@@H]1c1ccc(c(c1)Br)F)S(=O)(=O)CC2

InChI 1/C15H12BrFN2O2S/c1-8-10(7-18)14(9-2-3-12(17)11(16)6-9)15-13(19-8)4-5-22(15,20)21/h2-3,6,14,19H,4-5H2,1H3

InChI_3D 1S/C15H12BrFN2O2S/c1-8-10(7-18)14(9-2-3-12(17)11(16)6-9)15-13(19-8)4-5-22(15,20)21/h2-3,6,14,19H,4-5H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:15,2,3,12,13,4,1,11,5,8,7,6,9,14,10,22,20,16,17,18,19,21/E:(20,21)/CRV:22.6/rA:34cCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;s1;;d9;d8;s9;s12;s5s8s10;s11;t1;s9s11;;;s6;s10s13d18d19;s7;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s17;/rC:-.8675,1.5032,0;.0793,3.793,0;-.5617,4.5606,0;-1.2494,2.6771,0;-.2595,2.8522,0;-1.5515,4.3856,0;-1.9004,3.4429,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-.8653,-.5013,0;-1.735,2.0007,0;.868,-.4978,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.1924,5.1532,0;2.6938,1.3169,0;-2.8851,3.2688,0;.5717,3.8801,0;-.3902,5.0303,0;-1.4187,2.2067,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;.8677,-.9978,0;

Duplicates CHEMBL108586_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.sdf

Formula	C₁₅H₁₂BrFN₂O₂S
MW	383.24
InChIKey	MXZUOJQWGVKCJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	4.51228
PSA	78.34
MR	87.7757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.29202
PM7_Total_Energy_ev	-3831.18348
PM7_Electronic_Energy_ev	-26765.03863
PM7_Dipole_Debye	10.98792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	314.13
PM7_COSMO_Volue_cubic_ang	367.04
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.1450516314199395
OPENEYE_Name	(7~{R})-7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
SMILES	C(#N)C1=C(NC2=C(C1c3ccc(c(c3)Br)F)S(=O)(=O)CC2)C
Canonical_SMILES	N#CC1=C(C)NC2=C([C@@H]1c1ccc(c(c1)Br)F)S(=O)(=O)CC2
InChI	1/C15H12BrFN2O2S/c1-8-10(7-18)14(9-2-3-12(17)11(16)6-9)15-13(19-8)4-5-22(15,20)21/h2-3,6,14,19H,4-5H2,1H3
InChI_3D	1S/C15H12BrFN2O2S/c1-8-10(7-18)14(9-2-3-12(17)11(16)6-9)15-13(19-8)4-5-22(15,20)21/h2-3,6,14,19H,4-5H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:15,2,3,12,13,4,1,11,5,8,7,6,9,14,10,22,20,16,17,18,19,21/E:(20,21)/CRV:22.6/rA:34cCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;s1;;d9;d8;s9;s12;s5s8s10;s11;t1;s9s11;;;s6;s10s13d18d19;s7;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s17;/rC:-.8675,1.5032,0;.0793,3.793,0;-.5617,4.5606,0;-1.2494,2.6771,0;-.2595,2.8522,0;-1.5515,4.3856,0;-1.9004,3.4429,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-.8653,-.5013,0;-1.735,2.0007,0;.868,-.4978,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.1924,5.1532,0;2.6938,1.3169,0;-2.8851,3.2688,0;.5717,3.8801,0;-.3902,5.0303,0;-1.4187,2.2067,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;.8677,-.9978,0;
Duplicates	CHEMBL108586_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t0.sdf