CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199968_p0 (2542963)

Formula C₂₃H₁₇F₃N₂O₄S

MW 474.46

InChIKey DNDDPXNDELFXBM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.6544

PSA 108.41

MR 124.151

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.16277

PM7_Total_Energy_ev -6181.46284

PM7_Electronic_Energy_ev -46231.91823

PM7_Dipole_Debye 7.29744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 438.53

PM7_COSMO_Volue_cubic_ang 508.83

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.9306399289864427

OPENEYE_Name (2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ccc(cc4)C(F)(F)F)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(cc2)C(F)(F)F)/C1=O

InChI 1/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3

InChI_3D 1S/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3/b19-11-,27-22+

AuxInfo 1/0/N:20,2,3,4,5,6,1,21,22,13,19,7,14,9,10,11,8,12,15,17,16,18,23,30,31,32,24,25,29,27,26,28,33/E:(2,3)(4,5)(24,25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;s8d13;;s15;s13;;s9w15;s14;;s21;s10;s11w18;s16s18s21;d16;d17;s12s17;s22;s23;s23;s23;s15s18;s1;s2;s3;s4;s5;s6;s7;s13;s19;s20;s20;s20;s21;s21;s22;s22;s29;/rC:1.9345,3.8877,0;-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;1.7253,2.9092,0;3.4317,2.5442,0;2.8838,4.2021,0;-1.466,2.2386,0;-1.8847,4.2049,0;2.4738,2.2375,0;3.6342,3.5306,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;-2.093,5.183,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;-3.0711,4.9747,0;-1.1149,5.3913,0;-2.3013,6.1611,0;.5007,1.5426,0;1.5622,4.2215,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;

Duplicates CHEMBL5199968_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.sdf

Formula	C₂₃H₁₇F₃N₂O₄S
MW	474.46
InChIKey	DNDDPXNDELFXBM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.6544
PSA	108.41
MR	124.151
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.16277
PM7_Total_Energy_ev	-6181.46284
PM7_Electronic_Energy_ev	-46231.91823
PM7_Dipole_Debye	7.29744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	438.53
PM7_COSMO_Volue_cubic_ang	508.83
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.9306399289864427
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ccc(cc4)C(F)(F)F)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(cc2)C(F)(F)F)/C1=O
InChI	1/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3
InChI_3D	1S/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3/b19-11-,27-22+
AuxInfo	1/0/N:20,2,3,4,5,6,1,21,22,13,19,7,14,9,10,11,8,12,15,17,16,18,23,30,31,32,24,25,29,27,26,28,33/E:(2,3)(4,5)(24,25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;s8d13;;s15;s13;;s9w15;s14;;s21;s10;s11w18;s16s18s21;d16;d17;s12s17;s22;s23;s23;s23;s15s18;s1;s2;s3;s4;s5;s6;s7;s13;s19;s20;s20;s20;s21;s21;s22;s22;s29;/rC:1.9345,3.8877,0;-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;1.7253,2.9092,0;3.4317,2.5442,0;2.8838,4.2021,0;-1.466,2.2386,0;-1.8847,4.2049,0;2.4738,2.2375,0;3.6342,3.5306,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;-2.093,5.183,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;-3.0711,4.9747,0;-1.1149,5.3913,0;-2.3013,6.1611,0;.5007,1.5426,0;1.5622,4.2215,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;
Duplicates	CHEMBL5199968_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.sdf