CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192117 (2534483)

Formula C₁₈H₁₆FN₃OS

MW 341.4

InChIKey RZVSDCRTHGMYRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

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 3.28

logP 3.75218

PSA 77.27

MR 95.362

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.39097

PM7_Total_Energy_ev -3921.94421

PM7_Electronic_Energy_ev -27793.41449

PM7_Dipole_Debye 6.98158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 352.24

PM7_COSMO_Volue_cubic_ang 397.55

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 3.146000883891953

OPENEYE_Name 2-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-oxo-thieno[2,3-c]pyridin-6-yl]acetonitrile

SMILES C(#N)Cn1ccc2cc(sc2c1=O)CN(c3ccc(cc3)F)CC

Canonical_SMILES N#CCn1ccc2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC

InChI 1/C18H16FN3OS/c1-2-21(15-5-3-14(19)4-6-15)12-16-11-13-7-9-22(10-8-20)18(23)17(13)24-16/h3-7,9,11H,2,10,12H2,1H3

InChI_3D 1S/C18H16FN3OS/c1-2-21(15-5-3-14(19)4-6-15)12-16-11-13-7-9-22(10-8-20)18(23)17(13)24-16/h3-7,9,11H,2,10,12H2,1H3

AuxInfo 1/0/N:15,18,4,5,2,3,12,1,13,16,6,17,7,9,8,11,10,14,23,19,21,20,22,24/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;s7;d12;s10;;s1;s11;s15;t1;s13s14s16;s8s17s18;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-1.735,2.0007,0;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,-.4978,0;;.868,1.5138,0;6.2859,-1.2296,0;-.8675,1.5032,0;4.2858,.5024,0;5.7859,-.3636,0;-2.6025,2.4981,0;0,1.0058,0;5.2858,.5024,0;.868,2.5138,0;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;.8677,-.9978,0;-.4327,-.2506,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-.6188,1.937,0;-1.1162,1.0695,0;4.2858,.0024,0;4.2858,1.0024,0;6.2188,-.1136,0;5.3529,-.6136,0;

Duplicates CHEMBL5192117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.sdf

Formula	C₁₈H₁₆FN₃OS
MW	341.4
InChIKey	RZVSDCRTHGMYRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
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	3.28
logP	3.75218
PSA	77.27
MR	95.362
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.39097
PM7_Total_Energy_ev	-3921.94421
PM7_Electronic_Energy_ev	-27793.41449
PM7_Dipole_Debye	6.98158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	352.24
PM7_COSMO_Volue_cubic_ang	397.55
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	3.146000883891953
OPENEYE_Name	2-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-oxo-thieno[2,3-c]pyridin-6-yl]acetonitrile
SMILES	C(#N)Cn1ccc2cc(sc2c1=O)CN(c3ccc(cc3)F)CC
Canonical_SMILES	N#CCn1ccc2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC
InChI	1/C18H16FN3OS/c1-2-21(15-5-3-14(19)4-6-15)12-16-11-13-7-9-22(10-8-20)18(23)17(13)24-16/h3-7,9,11H,2,10,12H2,1H3
InChI_3D	1S/C18H16FN3OS/c1-2-21(15-5-3-14(19)4-6-15)12-16-11-13-7-9-22(10-8-20)18(23)17(13)24-16/h3-7,9,11H,2,10,12H2,1H3
AuxInfo	1/0/N:15,18,4,5,2,3,12,1,13,16,6,17,7,9,8,11,10,14,23,19,21,20,22,24/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;s7;d12;s10;;s1;s11;s15;t1;s13s14s16;s8s17s18;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-1.735,2.0007,0;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,-.4978,0;;.868,1.5138,0;6.2859,-1.2296,0;-.8675,1.5032,0;4.2858,.5024,0;5.7859,-.3636,0;-2.6025,2.4981,0;0,1.0058,0;5.2858,.5024,0;.868,2.5138,0;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;.8677,-.9978,0;-.4327,-.2506,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-.6188,1.937,0;-1.1162,1.0695,0;4.2858,.0024,0;4.2858,1.0024,0;6.2188,-.1136,0;5.3529,-.6136,0;
Duplicates	CHEMBL5192117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192117.sdf