CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193322 (2535810)

Formula C₂₄H₂₁FN₂O₄S

MW 452.5

InChIKey OKCSEIZNHKOFSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.4322

PSA 90.3

MR 122.712

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.59441

PM7_Total_Energy_ev -5424.27793

PM7_Electronic_Energy_ev -45130.21639

PM7_Dipole_Debye 3.14599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 432.48

PM7_COSMO_Volue_cubic_ang 520.15

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.3693805970149255

OPENEYE_Name (~{E})-3-[6-(4-fluorophenyl)-2-methyl-imidazo[2,1-b]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1c2c(n3c(n2)sc(c3)C)C=CC(=O)c4cc(c(c(c4)OC)OC)OC)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)/C=C/c1c(nc2n1cc(s2)C)c1ccc(cc1)F

InChI 1/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3

InChI_3D 1S/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3/b10-9+

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,18,19,5,6,16,17,7,8,12,14,20,9,10,13,11,15,31,25,26,27,28,29,30,32/E:(2,3)(5,6)(7,8)(11,12)(20,21)(29,30)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7;d13;;;d16;s14;w18;s8s19;s17;;;;s13d15;s14s15s16;d20;s9s22;s10s23;s11s24;s12;s15s17;s1;s2;s3;s4;s5;s6;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-1.5014,-.8607,0;-1.4935,.8743,0;-2.5066,-.8561,0;-2.4987,.8789,0;2.7669,-4.5568,0;1.4722,-5.7118,0;-1,.0045,0;1.7883,-4.7631,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;-3.0104,.0137,0;;.5842,-.8118,0;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.2709,-1.7614,0;.9366,-2.5076,0;.6233,-3.4573,0;4.0782,-.0199,0;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;.5915,.8064,0;1.5367,-.5071,0;-.3558,-3.6607,0;4.4145,-5.1005,0;1.8253,-7.4106,0;3.7925,-7.0094,0;-4.0104,.0182,0;2.4944,.797,0;-1.2528,-1.2945,0;-1.241,1.3058,0;-2.7573,-1.2887,0;-2.7455,1.3137,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;-.2187,-1.8632,0;1.4262,-2.4059,0;4.0807,.4801,0;4.0757,-.5199,0;4.5782,-.0224,0;4.2498,-3.9946,0;5.2004,-4.3052,0;4.8803,-3.6746,0;2.8629,-7.827,0;2.1148,-8.4905,0;2.8206,-8.5328,0;4.6699,-6.3164,0;4.8733,-7.2954,0;5.2611,-6.7042,0;

Duplicates CHEMBL5193322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.sdf

Formula	C₂₄H₂₁FN₂O₄S
MW	452.5
InChIKey	OKCSEIZNHKOFSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.4322
PSA	90.3
MR	122.712
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.59441
PM7_Total_Energy_ev	-5424.27793
PM7_Electronic_Energy_ev	-45130.21639
PM7_Dipole_Debye	3.14599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	432.48
PM7_COSMO_Volue_cubic_ang	520.15
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.3693805970149255
OPENEYE_Name	(~{E})-3-[6-(4-fluorophenyl)-2-methyl-imidazo[2,1-b]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1c2c(n3c(n2)sc(c3)C)C=CC(=O)c4cc(c(c(c4)OC)OC)OC)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)/C=C/c1c(nc2n1cc(s2)C)c1ccc(cc1)F
InChI	1/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3
InChI_3D	1S/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3/b10-9+
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,18,19,5,6,16,17,7,8,12,14,20,9,10,13,11,15,31,25,26,27,28,29,30,32/E:(2,3)(5,6)(7,8)(11,12)(20,21)(29,30)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7;d13;;;d16;s14;w18;s8s19;s17;;;;s13d15;s14s15s16;d20;s9s22;s10s23;s11s24;s12;s15s17;s1;s2;s3;s4;s5;s6;s16;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-1.5014,-.8607,0;-1.4935,.8743,0;-2.5066,-.8561,0;-2.4987,.8789,0;2.7669,-4.5568,0;1.4722,-5.7118,0;-1,.0045,0;1.7883,-4.7631,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;-3.0104,.0137,0;;.5842,-.8118,0;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.2709,-1.7614,0;.9366,-2.5076,0;.6233,-3.4573,0;4.0782,-.0199,0;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;.5915,.8064,0;1.5367,-.5071,0;-.3558,-3.6607,0;4.4145,-5.1005,0;1.8253,-7.4106,0;3.7925,-7.0094,0;-4.0104,.0182,0;2.4944,.797,0;-1.2528,-1.2945,0;-1.241,1.3058,0;-2.7573,-1.2887,0;-2.7455,1.3137,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;-.2187,-1.8632,0;1.4262,-2.4059,0;4.0807,.4801,0;4.0757,-.5199,0;4.5782,-.0224,0;4.2498,-3.9946,0;5.2004,-4.3052,0;4.8803,-3.6746,0;2.8629,-7.827,0;2.1148,-8.4905,0;2.8206,-8.5328,0;4.6699,-6.3164,0;4.8733,-7.2954,0;5.2611,-6.7042,0;
Duplicates	CHEMBL5193322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193322.sdf