CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106561_s0 (6933)

Formula C₁₉H₂₁F₃N₂O₅S

MW 446.44

InChIKey WASPFBKLPKZFNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.3915

PSA 94.18

MR 103.898

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.17991

PM7_Total_Energy_ev -6039.72847

PM7_Electronic_Energy_ev -48589.92183

PM7_Dipole_Debye 8.07738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 400.02

PM7_COSMO_Volue_cubic_ang 491.89

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.7898795539854273

OPENEYE_Name ethyl (2~{R})-2-[3-[3-pyridylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenoxy]propanoate

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

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

InChI 1/C19H21F3N2O5S/c1-3-28-18(25)14(2)29-17-8-4-7-16(10-17)24(12-15-6-5-9-23-11-15)30(26,27)13-19(20,21)22/h4-11,14H,3,12-13H2,1-2H3

InChI_3D 1S/C19H21F3N2O5S/c1-3-28-18(25)14(2)29-17-8-4-7-16(10-17)24(12-15-6-5-9-23-11-15)30(26,27)13-19(20,21)22/h4-11,14H,3,12-13H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:13,14,16,1,2,3,4,5,7,6,8,15,17,18,9,10,11,12,19,27,28,29,20,21,22,23,24,26,25,30/E:(20,21,22)(26,27)/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;;s9;s13;;s12s14;s17;d7s8;s10s15;d12;;;s11s18;s12s16;s19;s19;s19;s17s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:4.9824,1.8703,0;-.8675,.4975,0;;4.1178,1.3678,0;5.8529,1.3677,0;4.9854,-.1348,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;5.8589,.3626,0;8.0909,-.5034,0;10.0909,-2.2355,0;8.4569,.8626,0;1.7328,-.0038,0;9.5909,-1.3694,0;2.5952,-2.505,0;7.5909,.3626,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;7.5909,-1.3694,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.7249,-.1374,0;9.0909,-.5034,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;4.9817,2.3703,0;-1.3001,.2469,0;0,-.5,0;3.6848,1.6178,0;6.2852,1.619,0;4.984,-.6348,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.5239,-1.9855,0;9.6579,-2.4855,0;10.3409,-2.6685,0;8.2069,1.2956,0;8.7069,.4296,0;8.89,1.1126,0;1.4822,-.4364,0;1.9834,.4289,0;9.1579,-1.6194,0;10.0239,-1.1194,0;3.0952,-2.5057,0;2.0952,-2.5043,0;7.3409,.7956,0;

Duplicates CHEMBL106561_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.sdf

Formula	C₁₉H₂₁F₃N₂O₅S
MW	446.44
InChIKey	WASPFBKLPKZFNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.3915
PSA	94.18
MR	103.898
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.17991
PM7_Total_Energy_ev	-6039.72847
PM7_Electronic_Energy_ev	-48589.92183
PM7_Dipole_Debye	8.07738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	400.02
PM7_COSMO_Volue_cubic_ang	491.89
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.7898795539854273
OPENEYE_Name	ethyl (2~{R})-2-[3-[3-pyridylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenoxy]propanoate
SMILES	c1cc(cc(c1)OC(C(=O)OCC)C)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	CCOC(=O)[C@H](Oc1cccc(c1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1)C
InChI	1/C19H21F3N2O5S/c1-3-28-18(25)14(2)29-17-8-4-7-16(10-17)24(12-15-6-5-9-23-11-15)30(26,27)13-19(20,21)22/h4-11,14H,3,12-13H2,1-2H3
InChI_3D	1S/C19H21F3N2O5S/c1-3-28-18(25)14(2)29-17-8-4-7-16(10-17)24(12-15-6-5-9-23-11-15)30(26,27)13-19(20,21)22/h4-11,14H,3,12-13H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:13,14,16,1,2,3,4,5,7,6,8,15,17,18,9,10,11,12,19,27,28,29,20,21,22,23,24,26,25,30/E:(20,21,22)(26,27)/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;;;s9;s13;;s12s14;s17;d7s8;s10s15;d12;;;s11s18;s12s16;s19;s19;s19;s17s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:4.9824,1.8703,0;-.8675,.4975,0;;4.1178,1.3678,0;5.8529,1.3677,0;4.9854,-.1348,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;5.8589,.3626,0;8.0909,-.5034,0;10.0909,-2.2355,0;8.4569,.8626,0;1.7328,-.0038,0;9.5909,-1.3694,0;2.5952,-2.505,0;7.5909,.3626,0;2.5937,-3.505,0;0,2.0104,0;2.5981,-.505,0;7.5909,-1.3694,0;3.5966,-1.5065,0;1.5966,-1.5036,0;6.7249,-.1374,0;9.0909,-.5034,0;1.5937,-3.5036,0;3.5937,-3.5065,0;2.5923,-4.505,0;2.5966,-1.505,0;4.9817,2.3703,0;-1.3001,.2469,0;0,-.5,0;3.6848,1.6178,0;6.2852,1.619,0;4.984,-.6348,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.5239,-1.9855,0;9.6579,-2.4855,0;10.3409,-2.6685,0;8.2069,1.2956,0;8.7069,.4296,0;8.89,1.1126,0;1.4822,-.4364,0;1.9834,.4289,0;9.1579,-1.6194,0;10.0239,-1.1194,0;3.0952,-2.5057,0;2.0952,-2.5043,0;7.3409,.7956,0;
Duplicates	CHEMBL106561_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106561_s0.sdf