CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185129 (2526889)

Formula C₂₁H₁₇F₄N₃OS

MW 435.44

InChIKey XMBCRFZHWPTNTJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

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 5.37

logP 6.3479

PSA 73.47

MR 110.817

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.90442

PM7_Total_Energy_ev -5702.24538

PM7_Electronic_Energy_ev -41288.3251

PM7_Dipole_Debye 4.30278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 413.94

PM7_COSMO_Volue_cubic_ang 472.54

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.2351838518979465

OPENEYE_Name (2~{S})-2-[4-(3-fluorophenyl)thiazol-2-yl]-~{N}-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(cc(c1)F)c2csc(n2)C3CCCN3C(=O)Nc4cccc(c4)C(F)(F)F

Canonical_SMILES Fc1cccc(c1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C(F)(F)F

InChI 1/C21H17F4N3OS/c22-15-6-1-4-13(10-15)17-12-30-19(27-17)18-8-3-9-28(18)20(29)26-16-7-2-5-14(11-16)21(23,24)25/h1-2,4-7,10-12,18H,3,8-9H2,(H,26,29)/f/h26H

InChI_3D 1S/C21H17F4N3OS/c22-15-6-1-4-13(10-15)17-12-30-19(27-17)18-8-3-9-28(18)20(29)26-16-7-2-5-14(11-16)21(23,24)25/h1-2,4-7,10-12,18H,3,8-9H2,(H,26,29)/t18-/m0/s1

AuxInfo 1/1/N:1,2,17,3,4,6,5,18,19,7,8,9,10,11,13,12,14,20,15,16,21,26,27,28,29,24,22,23,25,30/E:(23,24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;s3d7;s4d8;d5s8;d6s7;d9s10;;;;s17;s17;s15s18;s11;s14d15;s16s19s20;s12s16;d16;s13;s21;s21;s21;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.77,-2.5338,0;4.2858,5.9795,0;-.1846,-1.7229,0;5.2024,6.3794,0;4.1762,4.9803,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;5.9008,4.7911,0;-.3065,.9519,0;-.5889,-.8082,0;6.0105,5.7903,0;4.9831,4.381,0;-2.1841,-1.513,0;;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;6.9253,6.1941,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;-3.1786,-1.4086,0;7.3292,5.2793,0;6.5214,7.1089,0;7.8401,6.598,0;.5007,1.5426,0;-.5659,-2.9902,0;3.8831,6.2759,0;.3126,-1.7751,0;5.257,6.8764,0;3.7179,4.7804,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;6.3048,4.4965,0;-.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 CHEMBL5185129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.sdf

Formula	C₂₁H₁₇F₄N₃OS
MW	435.44
InChIKey	XMBCRFZHWPTNTJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
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	5.37
logP	6.3479
PSA	73.47
MR	110.817
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.90442
PM7_Total_Energy_ev	-5702.24538
PM7_Electronic_Energy_ev	-41288.3251
PM7_Dipole_Debye	4.30278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	413.94
PM7_COSMO_Volue_cubic_ang	472.54
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.2351838518979465
OPENEYE_Name	(2~{S})-2-[4-(3-fluorophenyl)thiazol-2-yl]-~{N}-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(cc(c1)F)c2csc(n2)C3CCCN3C(=O)Nc4cccc(c4)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C(F)(F)F
InChI	1/C21H17F4N3OS/c22-15-6-1-4-13(10-15)17-12-30-19(27-17)18-8-3-9-28(18)20(29)26-16-7-2-5-14(11-16)21(23,24)25/h1-2,4-7,10-12,18H,3,8-9H2,(H,26,29)/f/h26H
InChI_3D	1S/C21H17F4N3OS/c22-15-6-1-4-13(10-15)17-12-30-19(27-17)18-8-3-9-28(18)20(29)26-16-7-2-5-14(11-16)21(23,24)25/h1-2,4-7,10-12,18H,3,8-9H2,(H,26,29)/t18-/m0/s1
AuxInfo	1/1/N:1,2,17,3,4,6,5,18,19,7,8,9,10,11,13,12,14,20,15,16,21,26,27,28,29,24,22,23,25,30/E:(23,24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;s3d7;s4d8;d5s8;d6s7;d9s10;;;;s17;s17;s15s18;s11;s14d15;s16s19s20;s12s16;d16;s13;s21;s21;s21;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.77,-2.5338,0;4.2858,5.9795,0;-.1846,-1.7229,0;5.2024,6.3794,0;4.1762,4.9803,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;5.9008,4.7911,0;-.3065,.9519,0;-.5889,-.8082,0;6.0105,5.7903,0;4.9831,4.381,0;-2.1841,-1.513,0;;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;6.9253,6.1941,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;-3.1786,-1.4086,0;7.3292,5.2793,0;6.5214,7.1089,0;7.8401,6.598,0;.5007,1.5426,0;-.5659,-2.9902,0;3.8831,6.2759,0;.3126,-1.7751,0;5.257,6.8764,0;3.7179,4.7804,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;6.3048,4.4965,0;-.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	CHEMBL5185129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185129.sdf