CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185090_m1_p0 (2526846)

Formula C₂₃H₂₄F₃NO₅S

MW 483.51

InChIKey QWFRSUWECFXQFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.996

PSA 81.29

MR 120.65

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.08791

PM7_Total_Energy_ev -6384.50133

PM7_Electronic_Energy_ev -50839.44838

PM7_Dipole_Debye 6.48449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 451.56

PM7_COSMO_Volue_cubic_ang 534.91

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.641563472152534

OPENEYE_Name 1-[4-[(~{E})-3,3,3-trifluoro-1-[4-(2-morpholinoethoxy)phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCCN3CCOCC3)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccc(cc1)OCCN1CCOCC1

InChI 1/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3

InChI_3D 1S/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/b22-16+

AuxInfo 1/0/N:20,3,4,1,2,5,6,7,8,16,17,21,18,19,22,13,15,10,9,11,12,14,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(24,25,26)(29,30)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;s21;s13;s16s17s21;d15;;;s18s19;s11s22;s23;s23;s23;s12s14d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-4.9843,-4.1277,0;-5.8518,-5.6302,0;-5.8548,-3.6251,0;-6.7223,-5.1276,0;.0044,-4.9975,0;-.8631,-3.495,0;-.8661,-5.5001,0;-1.7336,-3.9976,0;-4.9872,-5.1277,0;-6.7282,-4.1225,0;.0015,-3.9975,0;-1.7396,-5.0027,0;-3.4716,-7.0027,0;-3.4716,-6.0027,0;-7.5943,-3.6225,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.5943,-2.6225,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.6056,-7.5027,0;.8675,-.4975,0;-8.4603,-4.1225,0;-2.1056,-6.3687,0;-3.1056,-4.6367,0;.8675,1.5129,0;.8675,-3.4975,0;-2.1056,-6.6367,0;-3.1056,-8.3687,0;-1.7396,-8.0027,0;-2.6056,-5.5027,0;-4.5509,-3.8783,0;-5.851,-6.1302,0;-5.8533,-3.1251,0;-7.1546,-5.3789,0;.4378,-5.2469,0;-.8624,-2.995,0;-.8647,-6.0001,0;-2.1659,-3.7463,0;-3.9046,-7.2527,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.0943,-2.6225,0;-8.0943,-2.6225,0;-7.5943,-2.1225,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;

Duplicates CHEMBL5185090_m1_p0;CHEMBL5221954_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.sdf

Formula	C₂₃H₂₄F₃NO₅S
MW	483.51
InChIKey	QWFRSUWECFXQFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.996
PSA	81.29
MR	120.65
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.08791
PM7_Total_Energy_ev	-6384.50133
PM7_Electronic_Energy_ev	-50839.44838
PM7_Dipole_Debye	6.48449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	451.56
PM7_COSMO_Volue_cubic_ang	534.91
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.641563472152534
OPENEYE_Name	1-[4-[(~{E})-3,3,3-trifluoro-1-[4-(2-morpholinoethoxy)phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCCN3CCOCC3)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccc(cc1)OCCN1CCOCC1
InChI	1/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3
InChI_3D	1S/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/b22-16+
AuxInfo	1/0/N:20,3,4,1,2,5,6,7,8,16,17,21,18,19,22,13,15,10,9,11,12,14,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(24,25,26)(29,30)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;s21;s13;s16s17s21;d15;;;s18s19;s11s22;s23;s23;s23;s12s14d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-4.9843,-4.1277,0;-5.8518,-5.6302,0;-5.8548,-3.6251,0;-6.7223,-5.1276,0;.0044,-4.9975,0;-.8631,-3.495,0;-.8661,-5.5001,0;-1.7336,-3.9976,0;-4.9872,-5.1277,0;-6.7282,-4.1225,0;.0015,-3.9975,0;-1.7396,-5.0027,0;-3.4716,-7.0027,0;-3.4716,-6.0027,0;-7.5943,-3.6225,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.5943,-2.6225,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.6056,-7.5027,0;.8675,-.4975,0;-8.4603,-4.1225,0;-2.1056,-6.3687,0;-3.1056,-4.6367,0;.8675,1.5129,0;.8675,-3.4975,0;-2.1056,-6.6367,0;-3.1056,-8.3687,0;-1.7396,-8.0027,0;-2.6056,-5.5027,0;-4.5509,-3.8783,0;-5.851,-6.1302,0;-5.8533,-3.1251,0;-7.1546,-5.3789,0;.4378,-5.2469,0;-.8624,-2.995,0;-.8647,-6.0001,0;-2.1659,-3.7463,0;-3.9046,-7.2527,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.0943,-2.6225,0;-8.0943,-2.6225,0;-7.5943,-2.1225,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;
Duplicates	CHEMBL5185090_m1_p0;CHEMBL5221954_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p0.sdf