CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105744_t1 (5961)

Formula C₁₅H₁₉F₃N₄O₂S

MW 376.4

InChIKey MBIGGJXFXHKTMH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.238

PSA 95.26

MR 86.8381

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.95431

PM7_Total_Energy_ev -5008.09986

PM7_Electronic_Energy_ev -33051.80221

PM7_Dipole_Debye 4.02942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 378.64

PM7_COSMO_Volue_cubic_ang 419.62

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.287675685931115

OPENEYE_Name 4-(1~{H}-imidazol-5-yl)-~{N}-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]butan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCc2cnc[nH]2)C(F)(F)F

Canonical_SMILES O=S(=O)(NCc1ccc(cc1)C(F)(F)F)NCCCCc1[nH]cnc1

InChI 1/C15H19F3N4O2S/c16-15(17,18)13-6-4-12(5-7-13)9-22-25(23,24)21-8-2-1-3-14-10-19-11-20-14/h4-7,10-11,21-22H,1-3,8-9H2,(H,19,20)/f/h20H

InChI_3D 1S/C15H19F3N4O2S/c16-15(17,18)13-6-4-12(5-7-13)9-22-25(23,24)21-8-2-1-3-14-10-19-11-20-14/h4-7,10-11,21-22H,1-3,8-9H2,(H,19,20)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,15,22,23,24,17,16,19,18,20,21,25/E:(4,5)(6,7)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:44nCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s8;s6s9;s5d6;s10;s14;;;s15;s15;s15;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s19;/rC:-9.1915,1.102,0;-8.656,2.7523,0;-10.1476,1.4123,0;-9.6121,3.0626,0;;1.3131,.9519,0;-8.4505,1.7736,0;-10.3627,2.3941,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-11.3139,2.7028,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-11.6226,1.7516,0;-11.0053,3.654,0;-12.2651,3.0114,0;-5.8053,1.8257,0;-9.0866,.6131,0;-8.284,3.0865,0;-10.518,1.0765,0;-9.7148,3.5519,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;

Duplicates CHEMBL105744_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.sdf

Formula	C₁₅H₁₉F₃N₄O₂S
MW	376.4
InChIKey	MBIGGJXFXHKTMH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.238
PSA	95.26
MR	86.8381
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.95431
PM7_Total_Energy_ev	-5008.09986
PM7_Electronic_Energy_ev	-33051.80221
PM7_Dipole_Debye	4.02942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	378.64
PM7_COSMO_Volue_cubic_ang	419.62
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.287675685931115
OPENEYE_Name	4-(1~{H}-imidazol-5-yl)-~{N}-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2cnc[nH]2)C(F)(F)F
Canonical_SMILES	O=S(=O)(NCc1ccc(cc1)C(F)(F)F)NCCCCc1[nH]cnc1
InChI	1/C15H19F3N4O2S/c16-15(17,18)13-6-4-12(5-7-13)9-22-25(23,24)21-8-2-1-3-14-10-19-11-20-14/h4-7,10-11,21-22H,1-3,8-9H2,(H,19,20)/f/h20H
InChI_3D	1S/C15H19F3N4O2S/c16-15(17,18)13-6-4-12(5-7-13)9-22-25(23,24)21-8-2-1-3-14-10-19-11-20-14/h4-7,10-11,21-22H,1-3,8-9H2,(H,19,20)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,15,22,23,24,17,16,19,18,20,21,25/E:(4,5)(6,7)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:44nCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s8;s6s9;s5d6;s10;s14;;;s15;s15;s15;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;s19;/rC:-9.1915,1.102,0;-8.656,2.7523,0;-10.1476,1.4123,0;-9.6121,3.0626,0;;1.3131,.9519,0;-8.4505,1.7736,0;-10.3627,2.3941,0;-.3065,.9519,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-11.3139,2.7028,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-11.6226,1.7516,0;-11.0053,3.654,0;-12.2651,3.0114,0;-5.8053,1.8257,0;-9.0866,.6131,0;-8.284,3.0865,0;-10.518,1.0765,0;-9.7148,3.5519,0;-.2944,-.4041,0;1.7888,1.1058,0;-7.345,1.9406,0;-7.6537,.9894,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;
Duplicates	CHEMBL105744_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t1.sdf