CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189104 (2531138)

Formula C₂₀H₂₀FN₃OS

MW 369.46

InChIKey ULTWRMWEWHTTTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

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 3.66

logP 4.45068

PSA 77.27

MR 105.135

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.76747

PM7_Total_Energy_ev -4222.11999

PM7_Electronic_Energy_ev -32338.45711

PM7_Dipole_Debye 7.57667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 383.29

PM7_COSMO_Volue_cubic_ang 441.73

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 2.906112425419731

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

SMILES C(#N)CCn1cc(c2cc(sc2c1=O)CN(c3ccc(cc3)F)CC)C

Canonical_SMILES N#CCCn1cc(C)c2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC

InChI 1/C20H20FN3OS/c1-3-23(16-7-5-15(21)6-8-16)13-17-11-18-14(2)12-24(10-4-9-22)20(25)19(18)26-17/h5-8,11-12H,3-4,10,13H2,1-2H3

InChI_3D 1S/C20H20FN3OS/c1-3-23(16-7-5-15(21)6-8-16)13-17-11-18-14(2)12-24(10-4-9-22)20(25)19(18)26-17/h5-8,11-12H,3-4,10,13H2,1-2H3

AuxInfo 1/0/N:16,15,20,17,4,5,2,3,1,19,6,12,18,13,9,8,11,7,10,14,25,21,23,22,24,26/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;;s7d12;s10;s13;;s1;s11;s17;s16;t1;s12s14s19;s8s18s20;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.6025,2.4981,0;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;.8671,-2.2478,0;6.2859,-1.2296,0;-1.735,2.0007,0;4.2858,.5024,0;-.8675,1.5032,0;5.7859,-.3636,0;-3.47,2.9956,0;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;-.4327,-.2506,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-1.4863,2.4344,0;-1.9837,1.5669,0;4.2858,.0024,0;4.2858,1.0024,0;-.6188,1.937,0;-1.1162,1.0695,0;6.2188,-.1136,0;5.3529,-.6136,0;

Duplicates CHEMBL5189104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.sdf

Formula	C₂₀H₂₀FN₃OS
MW	369.46
InChIKey	ULTWRMWEWHTTTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
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	3.66
logP	4.45068
PSA	77.27
MR	105.135
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.76747
PM7_Total_Energy_ev	-4222.11999
PM7_Electronic_Energy_ev	-32338.45711
PM7_Dipole_Debye	7.57667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	383.29
PM7_COSMO_Volue_cubic_ang	441.73
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	2.906112425419731
OPENEYE_Name	3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-4-methyl-7-oxo-thieno[2,3-c]pyridin-6-yl]propanenitrile
SMILES	C(#N)CCn1cc(c2cc(sc2c1=O)CN(c3ccc(cc3)F)CC)C
Canonical_SMILES	N#CCCn1cc(C)c2c(c1=O)sc(c2)CN(c1ccc(cc1)F)CC
InChI	1/C20H20FN3OS/c1-3-23(16-7-5-15(21)6-8-16)13-17-11-18-14(2)12-24(10-4-9-22)20(25)19(18)26-17/h5-8,11-12H,3-4,10,13H2,1-2H3
InChI_3D	1S/C20H20FN3OS/c1-3-23(16-7-5-15(21)6-8-16)13-17-11-18-14(2)12-24(10-4-9-22)20(25)19(18)26-17/h5-8,11-12H,3-4,10,13H2,1-2H3
AuxInfo	1/0/N:16,15,20,17,4,5,2,3,1,19,6,12,18,13,9,8,11,7,10,14,25,21,23,22,24,26/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;s2d3;s4d5;d7;d6;;s7d12;s10;s13;;s1;s11;s17;s16;t1;s12s14s19;s8s18s20;d14;s9;s10s11;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.6025,2.4981,0;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;.8671,-2.2478,0;6.2859,-1.2296,0;-1.735,2.0007,0;4.2858,.5024,0;-.8675,1.5032,0;5.7859,-.3636,0;-3.47,2.9956,0;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;-.4327,-.2506,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.7189,-.9796,0;5.8529,-1.4796,0;6.5359,-1.6626,0;-1.4863,2.4344,0;-1.9837,1.5669,0;4.2858,.0024,0;4.2858,1.0024,0;-.6188,1.937,0;-1.1162,1.0695,0;6.2188,-.1136,0;5.3529,-.6136,0;
Duplicates	CHEMBL5189104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189104.sdf