CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193097 (2535560)

Formula C₂₁H₂₀FN₃O₂S

MW 397.47

InChIKey VNOLKAWELVICHM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.3377

PSA 82.7

MR 112.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.81491

PM7_Total_Energy_ev -4639.97318

PM7_Electronic_Energy_ev -36523.98496

PM7_Dipole_Debye 3.78281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 400.58

PM7_COSMO_Volue_cubic_ang 457.64

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 2.830908907551911

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

SMILES c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)OC

Canonical_SMILES COc1ccccc1NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F

InChI 1/C21H20FN3O2S/c1-27-19-7-3-2-5-16(19)24-21(26)25-12-4-6-18(25)20-23-17(13-28-20)14-8-10-15(22)11-9-14/h2-3,5,7-11,13,18H,4,6,12H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H20FN3O2S/c1-27-19-7-3-2-5-16(19)24-21(26)25-12-4-6-18(25)20-23-17(13-28-20)14-8-10-15(22)11-9-14/h2-3,5,7-11,13,18H,4,6,12H2,1H3,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:21,1,2,17,5,18,6,3,4,7,8,19,9,10,13,11,14,20,12,15,16,27,22,24,23,25,26,28/E:(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;;s17;s17;s15s18;;s14d15;s16s19s20;s11s16;d16;s12s21;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:6.0136,5.777,0;5.2108,6.3732,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.9045,4.7829,0;4.2894,5.9713,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;4.1709,4.9732,0;-1.7727,-2.4331,0;;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;2.4498,5.1672,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;3.2543,4.5733,0;-2.3616,-3.2414,0;.5007,1.5426,0;6.4719,5.9769,0;5.2675,6.87,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3072,4.4866,0;3.888,6.2694,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.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;2.7467,5.5695,0;2.1528,4.7649,0;2.0475,5.4642,0;5.2772,3.0913,0;

Duplicates CHEMBL5193097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.sdf

Formula	C₂₁H₂₀FN₃O₂S
MW	397.47
InChIKey	VNOLKAWELVICHM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.3377
PSA	82.7
MR	112.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.81491
PM7_Total_Energy_ev	-4639.97318
PM7_Electronic_Energy_ev	-36523.98496
PM7_Dipole_Debye	3.78281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	400.58
PM7_COSMO_Volue_cubic_ang	457.64
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	2.830908907551911
OPENEYE_Name	(2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(2-methoxyphenyl)pyrrolidine-1-carboxamide
SMILES	c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)OC
Canonical_SMILES	COc1ccccc1NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F
InChI	1/C21H20FN3O2S/c1-27-19-7-3-2-5-16(19)24-21(26)25-12-4-6-18(25)20-23-17(13-28-20)14-8-10-15(22)11-9-14/h2-3,5,7-11,13,18H,4,6,12H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H20FN3O2S/c1-27-19-7-3-2-5-16(19)24-21(26)25-12-4-6-18(25)20-23-17(13-28-20)14-8-10-15(22)11-9-14/h2-3,5,7-11,13,18H,4,6,12H2,1H3,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:21,1,2,17,5,18,6,3,4,7,8,19,9,10,13,11,14,20,12,15,16,27,22,24,23,25,26,28/E:(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;;s17;s17;s15s18;;s14d15;s16s19s20;s11s16;d16;s12s21;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:6.0136,5.777,0;5.2108,6.3732,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.9045,4.7829,0;4.2894,5.9713,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;4.1709,4.9732,0;-1.7727,-2.4331,0;;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;2.4498,5.1672,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;3.2543,4.5733,0;-2.3616,-3.2414,0;.5007,1.5426,0;6.4719,5.9769,0;5.2675,6.87,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3072,4.4866,0;3.888,6.2694,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.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;2.7467,5.5695,0;2.1528,4.7649,0;2.0475,5.4642,0;5.2772,3.0913,0;
Duplicates	CHEMBL5193097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193097.sdf