CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196648 (2539462)

Formula C₂₃H₁₉FN₄OS

MW 418.49

InChIKey ZYAXGEGPABHQEK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.8773

PSA 86.36

MR 121.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.60942

PM7_Total_Energy_ev -4762.95883

PM7_Electronic_Energy_ev -38597.18439

PM7_Dipole_Debye 4.39162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 413.84

PM7_COSMO_Volue_cubic_ang 479.53

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.085256087770939

OPENEYE_Name (2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(5-isoquinolyl)pyrrolidine-1-carboxamide

SMILES c1cc2cnccc2c(c1)NC(=O)N3CCCC3c4nc(cs4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc2c1ccnc2

InChI 1/C23H19FN4OS/c24-17-8-6-15(7-9-17)20-14-30-22(26-20)21-5-2-12-28(21)23(29)27-19-4-1-3-16-13-25-11-10-18(16)19/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,27,29)/f/h27H

InChI_3D 1S/C23H19FN4OS/c24-17-8-6-15(7-9-17)20-14-30-22(26-20)21-5-2-12-28(21)23(29)27-19-4-1-3-16-13-25-11-10-18(16)19/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,27,29)/t21-/m0/s1

AuxInfo 1/1/N:1,20,2,5,21,3,4,6,7,8,9,22,10,11,14,12,16,13,15,17,23,18,19,29,24,25,27,26,28,30/E:(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s2s10;s8d12;s3d4;d5s13;s6d7;d11s14;;;;s20;s20;s18s21;s9d10;s17d18;s19s22s23;s15s19;d19;s16;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s27;/rC:0,1.0089,0;.8707,1.5185,0;-3.5894,-7.1332,0;-5.0957,-6.2722,0;;-4.0883,-8.0059,0;-5.5946,-7.1449,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-4.009,-4.4903,0;1.7414,1.0089,0;1.7371,0,0;-4.0957,-6.2708,0;.8707,-.4993,0;-5.0933,-8.0162,0;-3.5995,-5.4026,0;-2.3992,-4.3118,0;.0063,-2.0002,0;.5122,-4.5415,0;-.4893,-4.5441,0;.8162,-3.5889,0;-.8036,-3.5931,0;3.4848,1.0014,0;-2.6042,-5.2923,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-5.5896,-8.8844,0;-3.2717,-3.8142,0;-.4338,1.2576,0;.8707,2.0185,0;-3.0894,-7.1303,0;-5.347,-5.8399,0;-.4326,-.2506,0;-3.8351,-8.4371,0;-6.0946,-7.1456,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.4987,-4.3893,0;.4616,-5.039,0;1.0017,-4.6433,0;-.978,-4.6501,0;-.4354,-5.0412,0;1.2736,-3.7908,0;1.0657,-3.1556,0;-1.0552,-3.161,0;1.305,-1.7488,0;

Duplicates CHEMBL5196648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.sdf

Formula	C₂₃H₁₉FN₄OS
MW	418.49
InChIKey	ZYAXGEGPABHQEK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.8773
PSA	86.36
MR	121.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.60942
PM7_Total_Energy_ev	-4762.95883
PM7_Electronic_Energy_ev	-38597.18439
PM7_Dipole_Debye	4.39162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	413.84
PM7_COSMO_Volue_cubic_ang	479.53
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.085256087770939
OPENEYE_Name	(2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(5-isoquinolyl)pyrrolidine-1-carboxamide
SMILES	c1cc2cnccc2c(c1)NC(=O)N3CCCC3c4nc(cs4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc2c1ccnc2
InChI	1/C23H19FN4OS/c24-17-8-6-15(7-9-17)20-14-30-22(26-20)21-5-2-12-28(21)23(29)27-19-4-1-3-16-13-25-11-10-18(16)19/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,27,29)/f/h27H
InChI_3D	1S/C23H19FN4OS/c24-17-8-6-15(7-9-17)20-14-30-22(26-20)21-5-2-12-28(21)23(29)27-19-4-1-3-16-13-25-11-10-18(16)19/h1,3-4,6-11,13-14,21H,2,5,12H2,(H,27,29)/t21-/m0/s1
AuxInfo	1/1/N:1,20,2,5,21,3,4,6,7,8,9,22,10,11,14,12,16,13,15,17,23,18,19,29,24,25,27,26,28,30/E:(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s2s10;s8d12;s3d4;d5s13;s6d7;d11s14;;;;s20;s20;s18s21;s9d10;s17d18;s19s22s23;s15s19;d19;s16;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s27;/rC:0,1.0089,0;.8707,1.5185,0;-3.5894,-7.1332,0;-5.0957,-6.2722,0;;-4.0883,-8.0059,0;-5.5946,-7.1449,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-4.009,-4.4903,0;1.7414,1.0089,0;1.7371,0,0;-4.0957,-6.2708,0;.8707,-.4993,0;-5.0933,-8.0162,0;-3.5995,-5.4026,0;-2.3992,-4.3118,0;.0063,-2.0002,0;.5122,-4.5415,0;-.4893,-4.5441,0;.8162,-3.5889,0;-.8036,-3.5931,0;3.4848,1.0014,0;-2.6042,-5.2923,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-5.5896,-8.8844,0;-3.2717,-3.8142,0;-.4338,1.2576,0;.8707,2.0185,0;-3.0894,-7.1303,0;-5.347,-5.8399,0;-.4326,-.2506,0;-3.8351,-8.4371,0;-6.0946,-7.1456,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.4987,-4.3893,0;.4616,-5.039,0;1.0017,-4.6433,0;-.978,-4.6501,0;-.4354,-5.0412,0;1.2736,-3.7908,0;1.0657,-3.1556,0;-1.0552,-3.161,0;1.305,-1.7488,0;
Duplicates	CHEMBL5196648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196648.sdf