CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197314 (2540176)

Formula C₁₉H₁₈FN₃OS

MW 355.43

InChIKey IPSTVGXQHSJGDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.14228

PSA 77.27

MR 100.169

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.95961

PM7_Total_Energy_ev -4071.94179

PM7_Electronic_Energy_ev -30138.01932

PM7_Dipole_Debye 9.33575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.032

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 365.68

PM7_COSMO_Volue_cubic_ang 420.24

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.032

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 2.9523328440498355

OPENEYE_Name 3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-4-oxo-thieno[3,2-c]pyridin-5-yl]propanenitrile

SMILES C(#N)CCn1ccc2c(c1=O)cc(s2)CN(c3ccc(cc3)F)CC

Canonical_SMILES N#CCCn1ccc2c(c1=O)cc(s2)CN(c1ccc(cc1)F)CC

InChI 1/C19H18FN3OS/c1-2-22(15-6-4-14(20)5-7-15)13-16-12-17-18(25-16)8-11-23(19(17)24)10-3-9-21/h4-8,11-12H,2-3,10,13H2,1H3

InChI_3D 1S/C19H18FN3OS/c1-2-22(15-6-4-14(20)5-7-15)13-16-12-17-18(25-16)8-11-23(19(17)24)10-3-9-21/h4-8,11-12H,2-3,10,13H2,1H3

AuxInfo 1/0/N:15,19,16,4,5,2,3,12,1,18,13,6,17,9,8,11,7,10,14,24,20,22,21,23,25/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;s10;d12;s7;;s1;s11;s16;s15;t1;s13s14s18;s8s17s19;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.5959,-1.5038,0;6.7858,1.3656,0;5.2832,2.233,0;7.2883,2.2362,0;5.7857,3.1036,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;6.7908,3.1096,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;6.2859,-1.2296,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.8653,-.5013,0;5.7859,-.3636,0;-3.4612,-2.005,0;;5.2858,.5024,0;.8675,-1.4978,0;7.2908,3.9756,0;2.6938,1.3169,0;7.0352,.9323,0;4.7832,2.2323,0;7.7883,2.2347,0;5.5344,3.5359,0;2.8483,-.788,0;.868,2.0138,0;-.4337,1.2545,0;5.8529,-1.4796,0;6.7189,-.9796,0;6.5359,-1.6626,0;-1.9812,-.5699,0;-1.48,-1.4352,0;4.2858,.0024,0;4.2858,1.0024,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.2188,-.1136,0;5.3529,-.6136,0;

Duplicates CHEMBL5197314

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.sdf

Formula	C₁₉H₁₈FN₃OS
MW	355.43
InChIKey	IPSTVGXQHSJGDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.14228
PSA	77.27
MR	100.169
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.95961
PM7_Total_Energy_ev	-4071.94179
PM7_Electronic_Energy_ev	-30138.01932
PM7_Dipole_Debye	9.33575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.032
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	365.68
PM7_COSMO_Volue_cubic_ang	420.24
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.032
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	2.9523328440498355
OPENEYE_Name	3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-4-oxo-thieno[3,2-c]pyridin-5-yl]propanenitrile
SMILES	C(#N)CCn1ccc2c(c1=O)cc(s2)CN(c3ccc(cc3)F)CC
Canonical_SMILES	N#CCCn1ccc2c(c1=O)cc(s2)CN(c1ccc(cc1)F)CC
InChI	1/C19H18FN3OS/c1-2-22(15-6-4-14(20)5-7-15)13-16-12-17-18(25-16)8-11-23(19(17)24)10-3-9-21/h4-8,11-12H,2-3,10,13H2,1H3
InChI_3D	1S/C19H18FN3OS/c1-2-22(15-6-4-14(20)5-7-15)13-16-12-17-18(25-16)8-11-23(19(17)24)10-3-9-21/h4-8,11-12H,2-3,10,13H2,1H3
AuxInfo	1/0/N:15,19,16,4,5,2,3,12,1,18,13,6,17,9,8,11,7,10,14,24,20,22,21,23,25/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;s10;d12;s7;;s1;s11;s16;s15;t1;s13s14s18;s8s17s19;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.5959,-1.5038,0;6.7858,1.3656,0;5.2832,2.233,0;7.2883,2.2362,0;5.7857,3.1036,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;6.7908,3.1096,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;6.2859,-1.2296,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.8653,-.5013,0;5.7859,-.3636,0;-3.4612,-2.005,0;;5.2858,.5024,0;.8675,-1.4978,0;7.2908,3.9756,0;2.6938,1.3169,0;7.0352,.9323,0;4.7832,2.2323,0;7.7883,2.2347,0;5.5344,3.5359,0;2.8483,-.788,0;.868,2.0138,0;-.4337,1.2545,0;5.8529,-1.4796,0;6.7189,-.9796,0;6.5359,-1.6626,0;-1.9812,-.5699,0;-1.48,-1.4352,0;4.2858,.0024,0;4.2858,1.0024,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.2188,-.1136,0;5.3529,-.6136,0;
Duplicates	CHEMBL5197314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197314.sdf