CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107117_t0 (7564)

Formula C₁₅H₁₈F₃N₃O₂S

MW 361.39

InChIKey WVOIILLAZREIKO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.3425

PSA 83.23

MR 84.0364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.76893

PM7_Total_Energy_ev -4808.5259

PM7_Electronic_Energy_ev -30772.02787

PM7_Dipole_Debye 6.79645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 365.44

PM7_COSMO_Volue_cubic_ang 402.23

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 3.0706107977671824

OPENEYE_Name ~{N}-[4-(1~{H}-imidazol-4-yl)butyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCc2c[nH]cn2)C(F)(F)F

Canonical_SMILES O=S(=O)(Cc1ccc(cc1)C(F)(F)F)NCCCCc1c[nH]cn1

InChI 1/C15H18F3N3O2S/c16-15(17,18)13-6-4-12(5-7-13)10-24(22,23)21-8-2-1-3-14-9-19-11-20-14/h4-7,9,11,21H,1-3,8,10H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H18F3N3O2S/c16-15(17,18)13-6-4-12(5-7-13)10-24(22,23)21-8-2-1-3-14-9-19-11-20-14/h4-7,9,11,21H,1-3,8,10H2,(H,19,20)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,5,10,6,7,8,9,15,21,22,23,17,16,18,19,20,24/E:(4,5)(6,7)(16,17,18)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s8;d6s9;s5s6;s14;;;s15;s15;s15;s10s18d19d20;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.4265,-7.8383,0;-2.0124,-8.5419,0;-.0189,-8.7571,0;-1.6048,-9.4607,0;;1.6196,0,0;-1.4212,-7.7353,0;-.606,-9.573,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-.2004,-10.4871,0;1.3079,-.9519,0;.8072,.5907,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;.7137,-10.0816,0;-1.1145,-10.8926,0;.2051,-11.4012,0;-2.2323,-5.9072,0;-.1327,-7.4338,0;-2.5096,-8.4882,0;.4785,-8.8086,0;-1.9004,-9.864,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.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;-3.135,-4.9402,0;

Duplicates CHEMBL107117_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.sdf

Formula	C₁₅H₁₈F₃N₃O₂S
MW	361.39
InChIKey	WVOIILLAZREIKO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.3425
PSA	83.23
MR	84.0364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.76893
PM7_Total_Energy_ev	-4808.5259
PM7_Electronic_Energy_ev	-30772.02787
PM7_Dipole_Debye	6.79645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	365.44
PM7_COSMO_Volue_cubic_ang	402.23
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	3.0706107977671824
OPENEYE_Name	~{N}-[4-(1~{H}-imidazol-4-yl)butyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCc2c[nH]cn2)C(F)(F)F
Canonical_SMILES	O=S(=O)(Cc1ccc(cc1)C(F)(F)F)NCCCCc1c[nH]cn1
InChI	1/C15H18F3N3O2S/c16-15(17,18)13-6-4-12(5-7-13)10-24(22,23)21-8-2-1-3-14-9-19-11-20-14/h4-7,9,11,21H,1-3,8,10H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H18F3N3O2S/c16-15(17,18)13-6-4-12(5-7-13)10-24(22,23)21-8-2-1-3-14-9-19-11-20-14/h4-7,9,11,21H,1-3,8,10H2,(H,19,20)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,5,10,6,7,8,9,15,21,22,23,17,16,18,19,20,24/E:(4,5)(6,7)(16,17,18)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s8;d6s9;s5s6;s14;;;s15;s15;s15;s10s18d19d20;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.4265,-7.8383,0;-2.0124,-8.5419,0;-.0189,-8.7571,0;-1.6048,-9.4607,0;;1.6196,0,0;-1.4212,-7.7353,0;-.606,-9.573,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-.2004,-10.4871,0;1.3079,-.9519,0;.8072,.5907,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;.7137,-10.0816,0;-1.1145,-10.8926,0;.2051,-11.4012,0;-2.2323,-5.9072,0;-.1327,-7.4338,0;-2.5096,-8.4882,0;.4785,-8.8086,0;-1.9004,-9.864,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.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;-3.135,-4.9402,0;
Duplicates	CHEMBL107117_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107117_t0.sdf