CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104785 (4981)

Formula C₁₅H₁₅F₃N₂O₃S

MW 360.35

InChIKey JCAVKIVDIGTBDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

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 3.69

logP 4.4173

PSA 67.88

MR 83.385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.51954

PM7_Total_Energy_ev -4876.75862

PM7_Electronic_Energy_ev -33738.77377

PM7_Dipole_Debye 8.28663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 325.93

PM7_COSMO_Volue_cubic_ang 389.43

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.807182265471244

OPENEYE_Name ~{N}-(3-pyridylmethyl)-~{N}-[3-(trifluoromethoxy)phenyl]ethanesulfonamide

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

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)OC(F)(F)F)Cc1cccnc1

InChI 1/C15H15F3N2O3S/c1-2-24(21,22)20(11-12-5-4-8-19-10-12)13-6-3-7-14(9-13)23-15(16,17)18/h3-10H,2,11H2,1H3

InChI_3D 1S/C15H15F3N2O3S/c1-2-24(21,22)20(11-12-5-4-8-19-10-12)13-6-3-7-14(9-13)23-15(16,17)18/h3-10H,2,11H2,1H3

AuxInfo 1/0/N:12,14,1,2,3,4,5,7,6,8,13,9,10,11,15,21,22,23,16,17,18,19,20,24/E:(16,17,18)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s9;s12;;d7s8;s10s13;;;s11s15;s15;s15;s15;s14s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;/rC:5.8499,.3628,0;-.8675,.4975,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;5.8593,4.1256,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9919,3.6282,0;6.3568,3.2582,0;5.3619,4.9931,0;6.7268,4.6231,0;2.5966,-1.505,0;6.2818,.1109,0;-1.3001,.2469,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;

Duplicates CHEMBL104785

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.sdf

Formula	C₁₅H₁₅F₃N₂O₃S
MW	360.35
InChIKey	JCAVKIVDIGTBDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
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	3.69
logP	4.4173
PSA	67.88
MR	83.385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.51954
PM7_Total_Energy_ev	-4876.75862
PM7_Electronic_Energy_ev	-33738.77377
PM7_Dipole_Debye	8.28663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	325.93
PM7_COSMO_Volue_cubic_ang	389.43
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.807182265471244
OPENEYE_Name	~{N}-(3-pyridylmethyl)-~{N}-[3-(trifluoromethoxy)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)OC(F)(F)F)N(Cc2cccnc2)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)OC(F)(F)F)Cc1cccnc1
InChI	1/C15H15F3N2O3S/c1-2-24(21,22)20(11-12-5-4-8-19-10-12)13-6-3-7-14(9-13)23-15(16,17)18/h3-10H,2,11H2,1H3
InChI_3D	1S/C15H15F3N2O3S/c1-2-24(21,22)20(11-12-5-4-8-19-10-12)13-6-3-7-14(9-13)23-15(16,17)18/h3-10H,2,11H2,1H3
AuxInfo	1/0/N:12,14,1,2,3,4,5,7,6,8,13,9,10,11,15,21,22,23,16,17,18,19,20,24/E:(16,17,18)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s9;s12;;d7s8;s10s13;;;s11s15;s15;s15;s15;s14s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;/rC:5.8499,.3628,0;-.8675,.4975,0;;4.981,-.1322,0;5.8528,1.368,0;4.1178,1.373,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.1149,.3678,0;4.9868,1.8782,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;5.8593,4.1256,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;4.9919,3.6282,0;6.3568,3.2582,0;5.3619,4.9931,0;6.7268,4.6231,0;2.5966,-1.505,0;6.2818,.1109,0;-1.3001,.2469,0;0,-.5,0;4.9795,-.6322,0;6.2873,1.6154,0;3.6848,1.623,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;
Duplicates	CHEMBL104785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104785.sdf