CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108586_s0_t1 (9204)

Formula C₁₅H₁₂BrFN₂O₂S

MW 383.24

InChIKey OTWGOTMPIVSRMG-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 3

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.48338

PSA 78.67

MR 88.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.39617

PM7_Total_Energy_ev -3830.72997

PM7_Electronic_Energy_ev -26757.55321

PM7_Dipole_Debye 4.95788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 312.17

PM7_COSMO_Volue_cubic_ang 364.32

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 3.413099578959511

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

SMILES C(#N)C1C(=NC2=CCS(=O)(=O)C2C1c3ccc(c(c3)Br)F)C

Canonical_SMILES N#C[C@H]1C(=NC2=CCS(=O)(=O)[C@H]2[C@@H]1c1ccc(c(c1)Br)F)C

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/h2-4,6,10,14-15H,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/h2-4,6,10,14-15H,5H2,1H3/t10-,14+,15+/m0/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;;s9;s8;d9;s12;s5s8s10;s11;t1;s9d11;;;s6;s10s13d18d19;s7;s2;s3;s4;s8;s10;s12;s13;s13;s14;s15;s15;s15;/rC:-.9845,.8302,0;-1.2443,2.678,0;-1.8919,3.44,0;.0811,3.7979,0;-.2595,2.8522,0;-1.5513,4.3857,0;-.5631,4.5695,0;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;-1.9689,.6546,0;.868,-.4978,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.199,5.1477,0;2.6938,1.3169,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;.5734,3.885,0;-.1729,1.475,0;1.3023,.7571,0;2.8483,-.788,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;

Duplicates CHEMBL108586_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.sdf

Formula	C₁₅H₁₂BrFN₂O₂S
MW	383.24
InChIKey	OTWGOTMPIVSRMG-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	3
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.48338
PSA	78.67
MR	88.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.39617
PM7_Total_Energy_ev	-3830.72997
PM7_Electronic_Energy_ev	-26757.55321
PM7_Dipole_Debye	4.95788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	312.17
PM7_COSMO_Volue_cubic_ang	364.32
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	3.413099578959511
OPENEYE_Name	(6~{R},7~{S},7~{a}~{S})-7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,6,7,7~{a}-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
SMILES	C(#N)C1C(=NC2=CCS(=O)(=O)C2C1c3ccc(c(c3)Br)F)C
Canonical_SMILES	N#C[C@H]1C(=NC2=CCS(=O)(=O)[C@H]2[C@@H]1c1ccc(c(c1)Br)F)C
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/h2-4,6,10,14-15H,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/h2-4,6,10,14-15H,5H2,1H3/t10-,14+,15+/m0/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;;s9;s8;d9;s12;s5s8s10;s11;t1;s9d11;;;s6;s10s13d18d19;s7;s2;s3;s4;s8;s10;s12;s13;s13;s14;s15;s15;s15;/rC:-.9845,.8302,0;-1.2443,2.678,0;-1.8919,3.44,0;.0811,3.7979,0;-.2595,2.8522,0;-1.5513,4.3857,0;-.5631,4.5695,0;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;-1.9689,.6546,0;.868,-.4978,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.199,5.1477,0;2.6938,1.3169,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;.5734,3.885,0;-.1729,1.475,0;1.3023,.7571,0;2.8483,-.788,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;
Duplicates	CHEMBL108586_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108586_s0_t1.sdf