CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105671 (5885)

Formula C₁₅H₁₅F₃N₂O₃S

MW 360.35

InChIKey HHPPKBIPCLCNNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.0697

PSA 67.88

MR 83.385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.43588

PM7_Total_Energy_ev -4876.36146

PM7_Electronic_Energy_ev -33623.90265

PM7_Dipole_Debye 8.05897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 328.09

PM7_COSMO_Volue_cubic_ang 386.01

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.806821051423324

OPENEYE_Name 2,2,2-trifluoro-~{N}-(3-methoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1cc(cc(c1)OC)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F

Canonical_SMILES COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1

InChI 1/C15H15F3N2O3S/c1-23-14-6-2-5-13(8-14)20(10-12-4-3-7-19-9-12)24(21,22)11-15(16,17)18/h2-9H,10-11H2,1H3

InChI_3D 1S/C15H15F3N2O3S/c1-23-14-6-2-5-13(8-14)20(10-12-4-3-7-19-9-12)24(21,22)11-15(16,17)18/h2-9H,10-11H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,7,6,8,13,14,9,10,11,15,21,22,23,16,17,18,19,20,24/E:(16,17,18)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s9;;s14;d7s8;s10s13;;;s11s12;s15;s15;s15;s14s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;/rC:5.8499,.3628,0;-.8675,.4975,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;5.8572,3.3756,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9897,2.8782,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;6.2818,.1109,0;-1.3001,.2469,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1059,2.9419,0;5.6084,3.8094,0;6.2909,3.6244,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL105671

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.sdf

Formula	C₁₅H₁₅F₃N₂O₃S
MW	360.35
InChIKey	HHPPKBIPCLCNNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.0697
PSA	67.88
MR	83.385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.43588
PM7_Total_Energy_ev	-4876.36146
PM7_Electronic_Energy_ev	-33623.90265
PM7_Dipole_Debye	8.05897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	328.09
PM7_COSMO_Volue_cubic_ang	386.01
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.806821051423324
OPENEYE_Name	2,2,2-trifluoro-~{N}-(3-methoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OC)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
InChI	1/C15H15F3N2O3S/c1-23-14-6-2-5-13(8-14)20(10-12-4-3-7-19-9-12)24(21,22)11-15(16,17)18/h2-9H,10-11H2,1H3
InChI_3D	1S/C15H15F3N2O3S/c1-23-14-6-2-5-13(8-14)20(10-12-4-3-7-19-9-12)24(21,22)11-15(16,17)18/h2-9H,10-11H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,7,6,8,13,14,9,10,11,15,21,22,23,16,17,18,19,20,24/E:(16,17,18)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s9;;s14;d7s8;s10s13;;;s11s12;s15;s15;s15;s14s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;/rC:5.8499,.3628,0;-.8675,.4975,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;5.8572,3.3756,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9897,2.8782,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;6.2818,.1109,0;-1.3001,.2469,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1059,2.9419,0;5.6084,3.8094,0;6.2909,3.6244,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL105671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105671.sdf