CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195269 (2537963)

Formula C₁₈H₁₅F₃N₂O₄S

MW 412.39

InChIKey BCIBRVKRBVTPQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 3.92

logP 4.3365

PSA 90.3

MR 97.3535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.34233

PM7_Total_Energy_ev -5538.03583

PM7_Electronic_Energy_ev -39625.6244

PM7_Dipole_Debye 2.87153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 383.4

PM7_COSMO_Volue_cubic_ang 442.5

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.402

PM7_Electronigativity_ev 5.402

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.90650655957162

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

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)C=Cc2c(nc3n2ccs3)C(F)(F)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)/C=C/c1n2ccsc2nc1C(F)(F)F

InChI 1/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3

InChI_3D 1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+

AuxInfo 1/0/N:15,16,17,12,13,10,11,1,2,3,7,14,4,5,6,8,9,18,25,26,27,19,20,21,22,23,24,28/E:(1,2)(8,9)(13,14)(19,20,21)(25,26)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;w12;s3s13;;;;s8;s8d9;s7s9s10;d14;s4s15;s5s16;s6s17;s18;s18;s18;s9s11;s1;s2;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.7669,-4.5568,0;1.4722,-5.7118,0;1.7883,-4.7631,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;.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;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;-1,.0045,0;.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;-1.0045,-.9955,0;-.9955,1.0045,0;-2,.0091,0;2.4944,.797,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;3.5782,-.0174,0;-.2187,-1.8632,0;1.4262,-2.4059,0;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 CHEMBL5195269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.sdf

Formula	C₁₈H₁₅F₃N₂O₄S
MW	412.39
InChIKey	BCIBRVKRBVTPQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	3.92
logP	4.3365
PSA	90.3
MR	97.3535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.34233
PM7_Total_Energy_ev	-5538.03583
PM7_Electronic_Energy_ev	-39625.6244
PM7_Dipole_Debye	2.87153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	383.4
PM7_COSMO_Volue_cubic_ang	442.5
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.402
PM7_Electronigativity_ev	5.402
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.90650655957162
OPENEYE_Name	(~{E})-3-[6-(trifluoromethyl)imidazo[2,1-b]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)C=Cc2c(nc3n2ccs3)C(F)(F)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)/C=C/c1n2ccsc2nc1C(F)(F)F
InChI	1/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3
InChI_3D	1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+
AuxInfo	1/0/N:15,16,17,12,13,10,11,1,2,3,7,14,4,5,6,8,9,18,25,26,27,19,20,21,22,23,24,28/E:(1,2)(8,9)(13,14)(19,20,21)(25,26)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;d10;s7;w12;s3s13;;;;s8;s8d9;s7s9s10;d14;s4s15;s5s16;s6s17;s18;s18;s18;s9s11;s1;s2;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.7669,-4.5568,0;1.4722,-5.7118,0;1.7883,-4.7631,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;.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;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;-1,.0045,0;.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;-1.0045,-.9955,0;-.9955,1.0045,0;-2,.0091,0;2.4944,.797,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;3.5782,-.0174,0;-.2187,-1.8632,0;1.4262,-2.4059,0;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	CHEMBL5195269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195269.sdf