CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107948 (8508)

Formula C₁₈H₂₁F₃N₂O₃S

MW 402.44

InChIKey OGQFFTSKNPHVFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

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 3.63

logP 5.0959

PSA 67.88

MR 97.806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.63462

PM7_Total_Energy_ev -5326.34975

PM7_Electronic_Energy_ev -40231.64503

PM7_Dipole_Debye 8.37933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 382.61

PM7_COSMO_Volue_cubic_ang 457.11

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.7763280055594164

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

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

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

InChI 1/C18H21F3N2O3S/c1-14(2)12-26-17-7-3-6-16(9-17)23(11-15-5-4-8-22-10-15)27(24,25)13-18(19,20)21/h3-10,14H,11-13H2,1-2H3

InChI_3D 1S/C18H21F3N2O3S/c1-14(2)12-26-17-7-3-6-16(9-17)23(11-15-5-4-8-22-10-15)27(24,25)13-18(19,20)21/h3-10,14H,11-13H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,7,6,8,14,15,16,17,9,10,11,18,24,25,26,19,20,21,22,23,27/E:(1,2)(19,20,21)(24,25)/CRV:27.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;;;s12s13s15;s16;d7s8;s10s14;;;s11s15;s18;s18;s18;s16s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/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;5.5771,4.3665,0;6.9421,3.9966,0;1.7328,-.0038,0;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;5.1434,4.1178,0;6.0108,4.6153,0;5.3284,4.8003,0;6.6933,4.4303,0;7.1908,3.5628,0;7.3758,4.2453,0;1.4822,-.4364,0;1.9834,.4289,0;5.4559,2.5679,0;4.9584,3.4353,0;3.0952,-2.5057,0;2.0952,-2.5043,0;6.3233,3.0653,0;

Duplicates CHEMBL107948

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.sdf

Formula	C₁₈H₂₁F₃N₂O₃S
MW	402.44
InChIKey	OGQFFTSKNPHVFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
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	3.63
logP	5.0959
PSA	67.88
MR	97.806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.63462
PM7_Total_Energy_ev	-5326.34975
PM7_Electronic_Energy_ev	-40231.64503
PM7_Dipole_Debye	8.37933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	382.61
PM7_COSMO_Volue_cubic_ang	457.11
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.7763280055594164
OPENEYE_Name	2,2,2-trifluoro-~{N}-(3-isobutoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OCC(C)C)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	CC(COc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C
InChI	1/C18H21F3N2O3S/c1-14(2)12-26-17-7-3-6-16(9-17)23(11-15-5-4-8-22-10-15)27(24,25)13-18(19,20)21/h3-10,14H,11-13H2,1-2H3
InChI_3D	1S/C18H21F3N2O3S/c1-14(2)12-26-17-7-3-6-16(9-17)23(11-15-5-4-8-22-10-15)27(24,25)13-18(19,20)21/h3-10,14H,11-13H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,7,6,8,14,15,16,17,9,10,11,18,24,25,26,19,20,21,22,23,27/E:(1,2)(19,20,21)(24,25)/CRV:27.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;;;s12s13s15;s16;d7s8;s10s14;;;s11s15;s18;s18;s18;s16s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/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;5.5771,4.3665,0;6.9421,3.9966,0;1.7328,-.0038,0;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;5.1434,4.1178,0;6.0108,4.6153,0;5.3284,4.8003,0;6.6933,4.4303,0;7.1908,3.5628,0;7.3758,4.2453,0;1.4822,-.4364,0;1.9834,.4289,0;5.4559,2.5679,0;4.9584,3.4353,0;3.0952,-2.5057,0;2.0952,-2.5043,0;6.3233,3.0653,0;
Duplicates	CHEMBL107948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107948.sdf