CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104190 (4334)

Formula C₁₇H₁₉F₃N₂O₃S

MW 388.41

InChIKey RCAGXDZHLDUTOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

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 3.42

logP 4.8483

PSA 67.88

MR 92.999

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.82544

PM7_Total_Energy_ev -5176.54547

PM7_Electronic_Energy_ev -37926.49639

PM7_Dipole_Debye 8.64068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 366.13

PM7_COSMO_Volue_cubic_ang 426.9

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.7415595292635437

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

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

Canonical_SMILES CC(Oc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C

InChI 1/C17H19F3N2O3S/c1-13(2)25-16-7-3-6-15(9-16)22(11-14-5-4-8-21-10-14)26(23,24)12-17(18,19)20/h3-10,13H,11-12H2,1-2H3

InChI_3D 1S/C17H19F3N2O3S/c1-13(2)25-16-7-3-6-15(9-16)22(11-14-5-4-8-21-10-14)26(23,24)12-17(18,19)20/h3-10,13H,11-12H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,7,6,8,14,15,16,9,10,11,17,23,24,25,18,19,20,21,22,26/E:(1,2)(18,19,20)(23,24)/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;;s12s13;s15;d7s8;s10s14;;;s11s16;s17;s17;s17;s15s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.3323,1.4963,0;-.8675,.4975,0;;3.4678,.9938,0;5.2029,.9937,0;4.3354,-.5089,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;5.2088,-.0114,0;6.0748,-2.5114,0;7.0748,-1.5114,0;1.7328,-.0038,0;2.5952,-2.505,0;6.0748,-1.5114,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.0748,-.5114,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;4.3316,1.9963,0;-1.3001,.2469,0;0,-.5,0;3.0347,1.2438,0;5.6351,1.245,0;4.3339,-1.0089,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5748,-2.5114,0;6.5748,-2.5114,0;6.0748,-3.0114,0;7.0748,-2.0114,0;7.0748,-1.0114,0;7.5748,-1.5114,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;5.5748,-1.5114,0;

Duplicates CHEMBL104190

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.sdf

Formula	C₁₇H₁₉F₃N₂O₃S
MW	388.41
InChIKey	RCAGXDZHLDUTOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
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	3.42
logP	4.8483
PSA	67.88
MR	92.999
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.82544
PM7_Total_Energy_ev	-5176.54547
PM7_Electronic_Energy_ev	-37926.49639
PM7_Dipole_Debye	8.64068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	366.13
PM7_COSMO_Volue_cubic_ang	426.9
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.7415595292635437
OPENEYE_Name	2,2,2-trifluoro-~{N}-(3-isopropoxyphenyl)-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OC(C)C)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	CC(Oc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C
InChI	1/C17H19F3N2O3S/c1-13(2)25-16-7-3-6-15(9-16)22(11-14-5-4-8-21-10-14)26(23,24)12-17(18,19)20/h3-10,13H,11-12H2,1-2H3
InChI_3D	1S/C17H19F3N2O3S/c1-13(2)25-16-7-3-6-15(9-16)22(11-14-5-4-8-21-10-14)26(23,24)12-17(18,19)20/h3-10,13H,11-12H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,7,6,8,14,15,16,9,10,11,17,23,24,25,18,19,20,21,22,26/E:(1,2)(18,19,20)(23,24)/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;s9;;s12s13;s15;d7s8;s10s14;;;s11s16;s17;s17;s17;s15s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.3323,1.4963,0;-.8675,.4975,0;;3.4678,.9938,0;5.2029,.9937,0;4.3354,-.5089,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4648,-.0063,0;5.2088,-.0114,0;6.0748,-2.5114,0;7.0748,-1.5114,0;1.7328,-.0038,0;2.5952,-2.505,0;6.0748,-1.5114,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.0748,-.5114,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;4.3316,1.9963,0;-1.3001,.2469,0;0,-.5,0;3.0347,1.2438,0;5.6351,1.245,0;4.3339,-1.0089,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5748,-2.5114,0;6.5748,-2.5114,0;6.0748,-3.0114,0;7.0748,-2.0114,0;7.0748,-1.0114,0;7.5748,-1.5114,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;5.5748,-1.5114,0;
Duplicates	CHEMBL104190
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104190.sdf