CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188387 (2530362)

Formula C₂₁H₂₀FN₃O₂S

MW 397.47

InChIKey KNHJRYIQNVDHTF-MPIMZMORNA-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 -34.14685

PM7_Total_Energy_ev -4640.01937

PM7_Electronic_Energy_ev -35818.72307

PM7_Dipole_Debye 2.74992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 403.88

PM7_COSMO_Volue_cubic_ang 457.35

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 2.871038053037478

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

SMILES c1cc(ccc1c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)OC)F

Canonical_SMILES COc1ccc(cc1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F

InChI 1/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/t19-/m0/s1

AuxInfo 1/1/N:21,17,18,1,2,7,8,3,4,5,6,19,9,10,13,11,12,14,20,15,16,27,24,22,23,25,26,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;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:-.1807,-1.7212,0;-1.583,-.6995,0;-1.4377,4.6659,0;-1.805,2.9703,0;-2.4201,4.8788,0;-2.7874,3.1831,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.1351,3.7128,0;-3.0999,4.1385,0;-1.7727,-2.4331,0;;1.3131,.9519,0;.1475,2.5488,0;3.4712,2.3435,0;3.2606,1.3644,0;2.6051,2.8432,0;2.2646,1.2597,0;-4.3826,5.3025,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;-.5246,1.8082,0;-4.0773,4.3502,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-1.1011,5.0357,0;-1.6517,2.4944,0;-2.5713,5.3554,0;-3.1224,2.8119,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-3.9064,5.4551,0;-4.8587,5.1498,0;-4.5352,5.7786,0;.1782,3.8713,0;

Duplicates CHEMBL5188387

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.sdf

Formula	C₂₁H₂₀FN₃O₂S
MW	397.47
InChIKey	KNHJRYIQNVDHTF-MPIMZMORNA-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	-34.14685
PM7_Total_Energy_ev	-4640.01937
PM7_Electronic_Energy_ev	-35818.72307
PM7_Dipole_Debye	2.74992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	403.88
PM7_COSMO_Volue_cubic_ang	457.35
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	2.871038053037478
OPENEYE_Name	(2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILES	c1cc(ccc1c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)OC)F
Canonical_SMILES	COc1ccc(cc1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F
InChI	1/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/t19-/m0/s1
AuxInfo	1/1/N:21,17,18,1,2,7,8,3,4,5,6,19,9,10,13,11,12,14,20,15,16,27,24,22,23,25,26,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;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:-.1807,-1.7212,0;-1.583,-.6995,0;-1.4377,4.6659,0;-1.805,2.9703,0;-2.4201,4.8788,0;-2.7874,3.1831,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;-1.1351,3.7128,0;-3.0999,4.1385,0;-1.7727,-2.4331,0;;1.3131,.9519,0;.1475,2.5488,0;3.4712,2.3435,0;3.2606,1.3644,0;2.6051,2.8432,0;2.2646,1.2597,0;-4.3826,5.3025,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;-.5246,1.8082,0;-4.0773,4.3502,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-1.1011,5.0357,0;-1.6517,2.4944,0;-2.5713,5.3554,0;-3.1224,2.8119,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-3.9064,5.4551,0;-4.8587,5.1498,0;-4.5352,5.7786,0;.1782,3.8713,0;
Duplicates	CHEMBL5188387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188387.sdf