CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110710_s0_t0 (11585)

Formula C₁₇H₁₄BrF₄NO₄S

MW 484.27

InChIKey MGGWIIPSFABDPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.0942

PSA 80.85

MR 99.1167

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.13021

PM7_Total_Energy_ev -5906.14761

PM7_Electronic_Energy_ev -43937.62765

PM7_Dipole_Debye 6.61692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 365.13

PM7_COSMO_Volue_cubic_ang 445.42

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.417

PM7_Electronigativity_ev 5.417

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.6406810173697273

OPENEYE_Name ethyl (7~{S})-7-(3-bromo-4-fluoro-phenyl)-1,1-dioxo-5-(trifluoromethyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate

SMILES c1cc(c(cc1C2C(=C(NC3=C2S(=O)(=O)CC3)C(F)(F)F)C(=O)OCC)Br)F

Canonical_SMILES CCOC(=O)C1=C(NC2=C([C@H]1c1ccc(c(c1)Br)F)S(=O)(=O)CC2)C(F)(F)F

InChI 1/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-4,7,12,23H,2,5-6H2,1H3

InChI_3D 1S/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-4,7,12,23H,2,5-6H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:15,16,1,2,12,13,3,4,6,5,8,14,7,9,10,11,17,28,23,24,25,26,18,19,20,21,22,27/E:(20,21,22)(25,26)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFFSBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7;s8;s12;s4s7s9;;s15;s10;s8s10;d11;;;s11s16;s5;s17;s17;s17;s9s13d20d21;s6;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;/rC:1.6567,3.793,0;2.2977,4.5606,0;2.9854,2.6771,0;1.9955,2.8522,0;3.2875,4.3856,0;3.6364,3.4429,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;-1.5181,1.8763,0;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-4.1177,2.3686,0;-3.2502,1.8712,0;-.8653,-.5013,0;.868,-.4978,0;-1.5211,2.8763,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.3827,1.3738,0;3.9284,5.1532,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.6211,3.2688,0;1.1643,3.8801,0;2.1262,5.0303,0;3.1547,2.2067,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;.5459,1.8962,0;-4.3664,1.9349,0;-3.8689,2.8024,0;-4.5514,2.6174,0;-3.0014,2.305,0;-3.4989,1.4375,0;.8677,-.9978,0;

Duplicates CHEMBL110710_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.sdf

Formula	C₁₇H₁₄BrF₄NO₄S
MW	484.27
InChIKey	MGGWIIPSFABDPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.0942
PSA	80.85
MR	99.1167
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.13021
PM7_Total_Energy_ev	-5906.14761
PM7_Electronic_Energy_ev	-43937.62765
PM7_Dipole_Debye	6.61692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	365.13
PM7_COSMO_Volue_cubic_ang	445.42
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.417
PM7_Electronigativity_ev	5.417
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.6406810173697273
OPENEYE_Name	ethyl (7~{S})-7-(3-bromo-4-fluoro-phenyl)-1,1-dioxo-5-(trifluoromethyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate
SMILES	c1cc(c(cc1C2C(=C(NC3=C2S(=O)(=O)CC3)C(F)(F)F)C(=O)OCC)Br)F
Canonical_SMILES	CCOC(=O)C1=C(NC2=C([C@H]1c1ccc(c(c1)Br)F)S(=O)(=O)CC2)C(F)(F)F
InChI	1/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-4,7,12,23H,2,5-6H2,1H3
InChI_3D	1S/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-4,7,12,23H,2,5-6H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:15,16,1,2,12,13,3,4,6,5,8,14,7,9,10,11,17,28,23,24,25,26,18,19,20,21,22,27/E:(20,21,22)(25,26)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFFSBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7;s8;s12;s4s7s9;;s15;s10;s8s10;d11;;;s11s16;s5;s17;s17;s17;s9s13d20d21;s6;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;/rC:1.6567,3.793,0;2.2977,4.5606,0;2.9854,2.6771,0;1.9955,2.8522,0;3.2875,4.3856,0;3.6364,3.4429,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;-1.5181,1.8763,0;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-4.1177,2.3686,0;-3.2502,1.8712,0;-.8653,-.5013,0;.868,-.4978,0;-1.5211,2.8763,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.3827,1.3738,0;3.9284,5.1532,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.6211,3.2688,0;1.1643,3.8801,0;2.1262,5.0303,0;3.1547,2.2067,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;.5459,1.8962,0;-4.3664,1.9349,0;-3.8689,2.8024,0;-4.5514,2.6174,0;-3.0014,2.305,0;-3.4989,1.4375,0;.8677,-.9978,0;
Duplicates	CHEMBL110710_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t0.sdf