CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105151 (5352)

Formula C₁₈H₁₉F₃N₂O₃S

MW 400.42

InChIKey PLFOOFNVJVQCNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

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 3.53

logP 4.9924

PSA 67.88

MR 95.692

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.91928

PM7_Total_Energy_ev -5298.28006

PM7_Electronic_Energy_ev -40016.12657

PM7_Dipole_Debye 7.66651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 361.71

PM7_COSMO_Volue_cubic_ang 443.65

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.89976879485135

OPENEYE_Name ~{N}-[3-(cyclobutoxy)phenyl]-2,2,2-trifluoro-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1cc(cc(c1)OC2CCC2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F

Canonical_SMILES FC(CS(=O)(=O)N(c1cccc(c1)OC1CCC1)Cc1cccnc1)(F)F

InChI 1/C18H19F3N2O3S/c19-18(20,21)13-27(24,25)23(12-14-4-3-9-22-11-14)15-5-1-8-17(10-15)26-16-6-2-7-16/h1,3-5,8-11,16H,2,6-7,12-13H2

InChI_3D 1S/C18H19F3N2O3S/c19-18(20,21)13-27(24,25)23(12-14-4-3-9-22-11-14)15-5-1-8-17(10-15)26-16-6-2-7-16/h1,3-5,8-11,16H,2,6-7,12-13H2

AuxInfo 1/0/N:1,12,2,3,4,13,14,5,7,6,8,16,17,9,10,15,11,18,24,25,26,19,20,21,22,23,27/E:(6,7)(19,20,21)(24,25)/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s12;s12;s13s14;s9;;s17;d7s8;s10s16;;;s11s15;s18;s18;s18;s17s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/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;6.2272,4.7406,0;5.3597,4.2431,0;6.7246,3.8731,0;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;6.6609,4.9893,0;5.9784,5.1743,0;5.1109,4.6769,0;4.9259,3.9944,0;6.9734,3.4394,0;7.1584,4.1219,0;6.1059,2.9419,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL105151

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.sdf

Formula	C₁₈H₁₉F₃N₂O₃S
MW	400.42
InChIKey	PLFOOFNVJVQCNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
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	3.53
logP	4.9924
PSA	67.88
MR	95.692
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.91928
PM7_Total_Energy_ev	-5298.28006
PM7_Electronic_Energy_ev	-40016.12657
PM7_Dipole_Debye	7.66651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	361.71
PM7_COSMO_Volue_cubic_ang	443.65
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.89976879485135
OPENEYE_Name	~{N}-[3-(cyclobutoxy)phenyl]-2,2,2-trifluoro-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OC2CCC2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	FC(CS(=O)(=O)N(c1cccc(c1)OC1CCC1)Cc1cccnc1)(F)F
InChI	1/C18H19F3N2O3S/c19-18(20,21)13-27(24,25)23(12-14-4-3-9-22-11-14)15-5-1-8-17(10-15)26-16-6-2-7-16/h1,3-5,8-11,16H,2,6-7,12-13H2
InChI_3D	1S/C18H19F3N2O3S/c19-18(20,21)13-27(24,25)23(12-14-4-3-9-22-11-14)15-5-1-8-17(10-15)26-16-6-2-7-16/h1,3-5,8-11,16H,2,6-7,12-13H2
AuxInfo	1/0/N:1,12,2,3,4,13,14,5,7,6,8,16,17,9,10,15,11,18,24,25,26,19,20,21,22,23,27/E:(6,7)(19,20,21)(24,25)/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s12;s12;s13s14;s9;;s17;d7s8;s10s16;;;s11s15;s18;s18;s18;s17s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/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;6.2272,4.7406,0;5.3597,4.2431,0;6.7246,3.8731,0;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;6.6609,4.9893,0;5.9784,5.1743,0;5.1109,4.6769,0;4.9259,3.9944,0;6.9734,3.4394,0;7.1584,4.1219,0;6.1059,2.9419,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL105151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105151.sdf