CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199410 (2542370)

Formula C₂₁H₁₈F₃N₃OS

MW 417.45

InChIKey PFNPVCZPXAUMJZ-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 6.2088

PSA 73.47

MR 110.859

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.92035

PM7_Total_Energy_ev -5249.56404

PM7_Electronic_Energy_ev -40271.56827

PM7_Dipole_Debye 1.69284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 397.59

PM7_COSMO_Volue_cubic_ang 460.22

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.9182354187437687

OPENEYE_Name (2~{S})-2-(4-phenylthiazol-2-yl)-~{N}-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccccc4C(F)(F)F

Canonical_SMILES O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccccc1C(F)(F)F

InChI 1/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-18(27)19-25-17(13-29-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,26,28)/f/h26H

InChI_3D 1S/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-18(27)19-25-17(13-29-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,26,28)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,8,9,18,19,10,11,12,13,14,20,15,16,21,26,27,28,22,24,23,25,29/E:(2,3)(7,8)(22,23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s12;s14d15;s16s19s20;s13s16;d16;s21;s21;s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;5.2024,6.3794,0;4.2858,5.9795,0;-1.589,-.7077,0;-.1867,-1.7294,0;6.0105,5.7903,0;4.1762,4.9803,0;-.3065,.9519,0;-.5889,-.8082,0;5.9008,4.7911,0;4.9831,4.381,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;7.3149,3.7601,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;6.7258,2.9521,0;7.904,4.5682,0;8.123,3.171,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;5.257,6.8764,0;3.8831,6.2759,0;-1.7931,-.2513,0;.3104,-1.7838,0;6.4679,5.9922,0;3.7179,4.7804,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;

Duplicates CHEMBL5199410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.sdf

Formula	C₂₁H₁₈F₃N₃OS
MW	417.45
InChIKey	PFNPVCZPXAUMJZ-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	6.2088
PSA	73.47
MR	110.859
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.92035
PM7_Total_Energy_ev	-5249.56404
PM7_Electronic_Energy_ev	-40271.56827
PM7_Dipole_Debye	1.69284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	397.59
PM7_COSMO_Volue_cubic_ang	460.22
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.9182354187437687
OPENEYE_Name	(2~{S})-2-(4-phenylthiazol-2-yl)-~{N}-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccccc4C(F)(F)F
Canonical_SMILES	O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccccc1C(F)(F)F
InChI	1/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-18(27)19-25-17(13-29-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,26,28)/f/h26H
InChI_3D	1S/C21H18F3N3OS/c22-21(23,24)15-9-4-5-10-16(15)26-20(28)27-12-6-11-18(27)19-25-17(13-29-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,26,28)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,8,9,18,19,10,11,12,13,14,20,15,16,21,26,27,28,22,24,23,25,29/E:(2,3)(7,8)(22,23,24)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s12;s14d15;s16s19s20;s13s16;d16;s21;s21;s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;5.2024,6.3794,0;4.2858,5.9795,0;-1.589,-.7077,0;-.1867,-1.7294,0;6.0105,5.7903,0;4.1762,4.9803,0;-.3065,.9519,0;-.5889,-.8082,0;5.9008,4.7911,0;4.9831,4.381,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;7.3149,3.7601,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;6.7258,2.9521,0;7.904,4.5682,0;8.123,3.171,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;5.257,6.8764,0;3.8831,6.2759,0;-1.7931,-.2513,0;.3104,-1.7838,0;6.4679,5.9922,0;3.7179,4.7804,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;
Duplicates	CHEMBL5199410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199410.sdf