CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105193_s0 (5390)

Formula C₁₉H₂₃F₃N₂O₃S

MW 416.46

InChIKey QXKXXNSMWCHTGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

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 4.12

logP 5.486

PSA 67.88

MR 102.613

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.89823

PM7_Total_Energy_ev -5476.23868

PM7_Electronic_Energy_ev -42781.02249

PM7_Dipole_Debye 8.28003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 392.16

PM7_COSMO_Volue_cubic_ang 476.46

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.7807013217654593

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

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

Canonical_SMILES CC[C@H](COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C

InChI 1/C19H23F3N2O3S/c1-3-15(2)13-27-18-8-4-7-17(10-18)24(12-16-6-5-9-23-11-16)28(25,26)14-19(20,21)22/h4-11,15H,3,12-14H2,1-2H3

InChI_3D 1S/C19H23F3N2O3S/c1-3-15(2)13-27-18-8-4-7-17(10-18)24(12-16-6-5-9-23-11-16)28(25,26)14-19(20,21)22/h4-11,15H,3,12-14H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:12,13,15,1,2,3,4,5,7,6,8,14,16,17,18,9,10,11,19,25,26,27,20,21,22,23,24,28/E:(20,21,22)(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;s12;;;s13s15s16;s17;d7s8;s10s14;;;s11s16;s19;s19;s19;s17s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:5.1998,-.0113,0;-.8675,.4975,0;;4.3309,-.5063,0;5.2028,.9939,0;3.4678,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;4.3367,1.5041,0;7.8095,4.494,0;6.5721,2.6316,0;1.7328,-.0038,0;6.9421,3.9966,0;5.2071,3.0016,0;2.5952,-2.505,0;6.0746,3.4991,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.3396,2.5041,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;5.6318,-.2632,0;-1.3001,.2469,0;0,-.5,0;4.3295,-1.0063,0;5.6372,1.2414,0;3.0347,1.2489,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0583,4.0603,0;7.5608,4.9278,0;8.2433,4.7428,0;6.1383,2.3829,0;7.0058,2.8803,0;6.8208,2.1979,0;1.4822,-.4364,0;1.9834,.4289,0;6.6933,4.4303,0;7.1908,3.5628,0;4.9584,3.4353,0;5.4559,2.5679,0;3.0952,-2.5057,0;2.0952,-2.5043,0;5.8258,3.9328,0;

Duplicates CHEMBL105193_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.sdf

Formula	C₁₉H₂₃F₃N₂O₃S
MW	416.46
InChIKey	QXKXXNSMWCHTGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
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	4.12
logP	5.486
PSA	67.88
MR	102.613
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.89823
PM7_Total_Energy_ev	-5476.23868
PM7_Electronic_Energy_ev	-42781.02249
PM7_Dipole_Debye	8.28003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	392.16
PM7_COSMO_Volue_cubic_ang	476.46
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.7807013217654593
OPENEYE_Name	2,2,2-trifluoro-~{N}-[3-[(2~{R})-2-methylbutoxy]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OCC(C)CC)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	CC[C@H](COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C
InChI	1/C19H23F3N2O3S/c1-3-15(2)13-27-18-8-4-7-17(10-18)24(12-16-6-5-9-23-11-16)28(25,26)14-19(20,21)22/h4-11,15H,3,12-14H2,1-2H3
InChI_3D	1S/C19H23F3N2O3S/c1-3-15(2)13-27-18-8-4-7-17(10-18)24(12-16-6-5-9-23-11-16)28(25,26)14-19(20,21)22/h4-11,15H,3,12-14H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:12,13,15,1,2,3,4,5,7,6,8,14,16,17,18,9,10,11,19,25,26,27,20,21,22,23,24,28/E:(20,21,22)(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;s12;;;s13s15s16;s17;d7s8;s10s14;;;s11s16;s19;s19;s19;s17s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:5.1998,-.0113,0;-.8675,.4975,0;;4.3309,-.5063,0;5.2028,.9939,0;3.4678,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;4.3367,1.5041,0;7.8095,4.494,0;6.5721,2.6316,0;1.7328,-.0038,0;6.9421,3.9966,0;5.2071,3.0016,0;2.5952,-2.505,0;6.0746,3.4991,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.3396,2.5041,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;5.6318,-.2632,0;-1.3001,.2469,0;0,-.5,0;4.3295,-1.0063,0;5.6372,1.2414,0;3.0347,1.2489,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0583,4.0603,0;7.5608,4.9278,0;8.2433,4.7428,0;6.1383,2.3829,0;7.0058,2.8803,0;6.8208,2.1979,0;1.4822,-.4364,0;1.9834,.4289,0;6.6933,4.4303,0;7.1908,3.5628,0;4.9584,3.4353,0;5.4559,2.5679,0;3.0952,-2.5057,0;2.0952,-2.5043,0;5.8258,3.9328,0;
Duplicates	CHEMBL105193_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105193_s0.sdf