CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192316 (2534690)

Formula C₁₇H₁₄N₄OS

MW 322.38

InChIKey ICEKJWVSDFOADH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

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 2.17

logP 2.54378

PSA 97.26

MR 93.4717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.36467

PM7_Total_Energy_ev -3490.62424

PM7_Electronic_Energy_ev -23957.7937

PM7_Dipole_Debye 9.1636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 349.82

PM7_COSMO_Volue_cubic_ang 383.59

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.534120189840944

OPENEYE_Name (3~{S})-1-cyano-~{N}-[5-(4-ethynylphenyl)thiazol-2-yl]pyrrolidine-3-carboxamide

SMILES C#Cc1ccc(cc1)c2cnc(s2)NC(=O)C3CCN(C3)C#N

Canonical_SMILES N#CN1CC[C@@H](C1)C(=O)Nc1ncc(s1)c1ccc(cc1)C#C

InChI 1/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,7,14,15,8,16,3,9,10,17,11,13,12,18,19,21,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;;s2s4d5;s6d7;d8s10;;;;s14;;s13s14s16;t3;s8d12;s3s15s16;s12s13;d13;s11s12;s1;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-5.0723,2.4984,0;-4.1211,2.1897,0;4.3801,5.3566,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;-3.1699,1.8811,0;-1.2577,1.2606,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;5.1352,2.8779,0;5.3434,3.8559,0;3.7319,3.6913,0;4.1388,2.7761,0;4.28,6.3515,0;1.0014,0,0;4.4802,4.3616,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;-5.5479,2.6527,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;5.1341,2.3779,0;5.6324,2.825,0;5.8185,3.7003,0;5.5487,4.3118,0;3.4388,4.0963,0;3.2986,3.4418,0;4.2418,2.2868,0;2.6357,.9246,0;

Duplicates CHEMBL5192316

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.sdf

Formula	C₁₇H₁₄N₄OS
MW	322.38
InChIKey	ICEKJWVSDFOADH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
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	2.17
logP	2.54378
PSA	97.26
MR	93.4717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.36467
PM7_Total_Energy_ev	-3490.62424
PM7_Electronic_Energy_ev	-23957.7937
PM7_Dipole_Debye	9.1636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	349.82
PM7_COSMO_Volue_cubic_ang	383.59
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.534120189840944
OPENEYE_Name	(3~{S})-1-cyano-~{N}-[5-(4-ethynylphenyl)thiazol-2-yl]pyrrolidine-3-carboxamide
SMILES	C#Cc1ccc(cc1)c2cnc(s2)NC(=O)C3CCN(C3)C#N
Canonical_SMILES	N#CN1CC[C@@H](C1)C(=O)Nc1ncc(s1)c1ccc(cc1)C#C
InChI	1/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,7,14,15,8,16,3,9,10,17,11,13,12,18,19,21,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;;s2s4d5;s6d7;d8s10;;;;s14;;s13s14s16;t3;s8d12;s3s15s16;s12s13;d13;s11s12;s1;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-5.0723,2.4984,0;-4.1211,2.1897,0;4.3801,5.3566,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;-3.1699,1.8811,0;-1.2577,1.2606,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;5.1352,2.8779,0;5.3434,3.8559,0;3.7319,3.6913,0;4.1388,2.7761,0;4.28,6.3515,0;1.0014,0,0;4.4802,4.3616,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;-5.5479,2.6527,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;5.1341,2.3779,0;5.6324,2.825,0;5.8185,3.7003,0;5.5487,4.3118,0;3.4388,4.0963,0;3.2986,3.4418,0;4.2418,2.2868,0;2.6357,.9246,0;
Duplicates	CHEMBL5192316
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192316.sdf