CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105744_t0 (5960)

Formula C₁₅H₁₉F₃N₄O₂S

MW 376.4

InChIKey MBIGGJXFXHKTMH-LILDFLRNNA-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 -175.70441

PM7_Total_Energy_ev -5007.97417

PM7_Electronic_Energy_ev -32773.66469

PM7_Dipole_Debye 5.00568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 379.46

PM7_COSMO_Volue_cubic_ang 419.19

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 3.2730602935932485

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

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)C(F)(F)F

Canonical_SMILES O=S(=O)(NCc1ccc(cc1)C(F)(F)F)NCCCCc1nc[nH]c1

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/h19H

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;d6s9;s5s6;s10;s14;;;s15;s15;s15;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-2.5963,-9.3507,0;-3.9986,-8.329,0;-3.1882,-10.1631,0;-4.5905,-9.1414,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-4.7772,-10.8708,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-3.9689,-11.4597,0;-5.5854,-10.282,0;-5.366,-11.6791,0;-2.2323,-5.9072,0;-2.099,-9.4029,0;-4.2007,-7.8716,0;-2.9841,-10.6195,0;-5.0875,-9.087,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL105744_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.sdf

Formula	C₁₅H₁₉F₃N₄O₂S
MW	376.4
InChIKey	MBIGGJXFXHKTMH-LILDFLRNNA-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	-175.70441
PM7_Total_Energy_ev	-5007.97417
PM7_Electronic_Energy_ev	-32773.66469
PM7_Dipole_Debye	5.00568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	379.46
PM7_COSMO_Volue_cubic_ang	419.19
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	3.2730602935932485
OPENEYE_Name	4-(1~{H}-imidazol-4-yl)-~{N}-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)C(F)(F)F
Canonical_SMILES	O=S(=O)(NCc1ccc(cc1)C(F)(F)F)NCCCCc1nc[nH]c1
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/h19H
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;d6s9;s5s6;s10;s14;;;s15;s15;s15;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:-2.5963,-9.3507,0;-3.9986,-8.329,0;-3.1882,-10.1631,0;-4.5905,-9.1414,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-4.7772,-10.8708,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-3.9689,-11.4597,0;-5.5854,-10.282,0;-5.366,-11.6791,0;-2.2323,-5.9072,0;-2.099,-9.4029,0;-4.2007,-7.8716,0;-2.9841,-10.6195,0;-5.0875,-9.087,0;-.4756,.1543,0;2.0953,.1539,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL105744_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105744_t0.sdf