CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105296_s0 (5494)

Formula C₁₉H₂₃F₃N₂O₃S

MW 416.46

InChIKey ICFXZBZASBXILF-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 3

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 4.4

logP 5.6285

PSA 67.88

MR 102.613

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.79914

PM7_Total_Energy_ev -5476.32849

PM7_Electronic_Energy_ev -43384.69092

PM7_Dipole_Debye 7.67588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 381.72

PM7_COSMO_Volue_cubic_ang 471.42

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.9068917826037777

OPENEYE_Name 2,2,2-trifluoro-~{N}-[3-[(1~{S})-1-methylbutoxy]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

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

Canonical_SMILES CCC[C@@H](Oc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C

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

InChI_3D 1S/C19H23F3N2O3S/c1-3-6-15(2)27-18-9-4-8-17(11-18)24(13-16-7-5-10-23-12-16)28(25,26)14-19(20,21)22/h4-5,7-12,15H,3,6,13-14H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,15,1,2,16,3,4,5,7,6,8,14,17,18,9,10,11,19,25,26,27,20,21,22,23,24,28/E:(20,21,22)(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;s12;s15;;s13s16;s17;d7s8;s10s14;;;s11s18;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:1.7248,-3.005,0;-.8675,.4975,0;;1.7306,-2.005,0;2.5939,-3.5102,0;3.4657,-2.0101,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;3.4687,-3.0153,0;6.6932,-5.6227,0;6.0682,-2.5228,0;1.7328,-.0038,0;6.1957,-4.7552,0;5.6983,-3.8878,0;4.3316,.4925,0;5.2008,-3.0203,0;5.1983,.9912,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;4.3333,-3.5178,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;3.4648,-.0063,0;1.2907,-3.2532,0;-1.3001,.2469,0;0,-.5,0;1.2983,-1.7538,0;2.5909,-4.0102,0;3.8987,-1.7601,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2595,-5.8715,0;7.127,-5.374,0;6.942,-6.0565,0;6.317,-2.9566,0;5.8195,-2.0891,0;6.502,-2.2741,0;1.9834,.4289,0;1.4822,-.4364,0;6.6295,-4.5065,0;5.762,-5.004,0;6.132,-3.639,0;5.2645,-4.1365,0;4.581,.0591,0;4.0822,.9259,0;4.952,-2.5866,0;

Duplicates CHEMBL105296_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.sdf

Formula	C₁₉H₂₃F₃N₂O₃S
MW	416.46
InChIKey	ICFXZBZASBXILF-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	3
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	4.4
logP	5.6285
PSA	67.88
MR	102.613
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.79914
PM7_Total_Energy_ev	-5476.32849
PM7_Electronic_Energy_ev	-43384.69092
PM7_Dipole_Debye	7.67588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	381.72
PM7_COSMO_Volue_cubic_ang	471.42
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.9068917826037777
OPENEYE_Name	2,2,2-trifluoro-~{N}-[3-[(1~{S})-1-methylbutoxy]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OC(C)CCC)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	CCC[C@@H](Oc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C
InChI	1/C19H23F3N2O3S/c1-3-6-15(2)27-18-9-4-8-17(11-18)24(13-16-7-5-10-23-12-16)28(25,26)14-19(20,21)22/h4-5,7-12,15H,3,6,13-14H2,1-2H3
InChI_3D	1S/C19H23F3N2O3S/c1-3-6-15(2)27-18-9-4-8-17(11-18)24(13-16-7-5-10-23-12-16)28(25,26)14-19(20,21)22/h4-5,7-12,15H,3,6,13-14H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,15,1,2,16,3,4,5,7,6,8,14,17,18,9,10,11,19,25,26,27,20,21,22,23,24,28/E:(20,21,22)(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;s12;s15;;s13s16;s17;d7s8;s10s14;;;s11s18;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:1.7248,-3.005,0;-.8675,.4975,0;;1.7306,-2.005,0;2.5939,-3.5102,0;3.4657,-2.0101,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;3.4687,-3.0153,0;6.6932,-5.6227,0;6.0682,-2.5228,0;1.7328,-.0038,0;6.1957,-4.7552,0;5.6983,-3.8878,0;4.3316,.4925,0;5.2008,-3.0203,0;5.1983,.9912,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;4.3333,-3.5178,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;3.4648,-.0063,0;1.2907,-3.2532,0;-1.3001,.2469,0;0,-.5,0;1.2983,-1.7538,0;2.5909,-4.0102,0;3.8987,-1.7601,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2595,-5.8715,0;7.127,-5.374,0;6.942,-6.0565,0;6.317,-2.9566,0;5.8195,-2.0891,0;6.502,-2.2741,0;1.9834,.4289,0;1.4822,-.4364,0;6.6295,-4.5065,0;5.762,-5.004,0;6.132,-3.639,0;5.2645,-4.1365,0;4.581,.0591,0;4.0822,.9259,0;4.952,-2.5866,0;
Duplicates	CHEMBL105296_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105296_s0.sdf