CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194138 (2536714)

Formula C₂₀H₁₅FN₂OS

MW 350.41

InChIKey USQCZIRCAZDWOM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 4.6899

PSA 73.99

MR 100.054

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.21025

PM7_Total_Energy_ev -3969.16687

PM7_Electronic_Energy_ev -28372.33739

PM7_Dipole_Debye 4.00862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 354.35

PM7_COSMO_Volue_cubic_ang 400.9

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.2346361476370262

OPENEYE_Name 2-benzyl-6-(4-fluorophenyl)-5-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one

SMILES c1ccc(cc1)Cc2nc3c(c(c(s3)c4ccc(cc4)F)C)c(=O)[nH]2

Canonical_SMILES Fc1ccc(cc1)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccccc1

InChI 1/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:19,1,2,3,6,7,4,5,8,9,20,13,12,10,14,18,11,15,17,16,24,22,21,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNOFSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s11;s8d9;s10d13;d11;s11;;s13;s12s18;s16d18;s17s18;d17;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s22;/rC:-3.479,3.0007,0;-2.6159,3.5058,0;-3.479,2.0007,0;4.7832,1.3699,0;4.7834,-.3651,0;-1.7439,3.0058,0;-2.607,1.5007,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;1.736,-.0012,0;-1.735,2.0007,0;2.6938,-.3125,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8675,1.5032,0;.868,1.5138,0;;.8675,-1.4978,0;7.2962,.5025,0;2.6938,1.3169,0;-3.9128,3.2495,0;-2.6181,4.0058,0;-3.9116,1.7501,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3124,3.2583,0;-2.607,1.0007,0;6.0371,1.8037,0;6.0373,-.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.6188,1.937,0;-1.1162,1.0695,0;-.4327,-.2506,0;

Duplicates CHEMBL5194138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.sdf

Formula	C₂₀H₁₅FN₂OS
MW	350.41
InChIKey	USQCZIRCAZDWOM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	4.6899
PSA	73.99
MR	100.054
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.21025
PM7_Total_Energy_ev	-3969.16687
PM7_Electronic_Energy_ev	-28372.33739
PM7_Dipole_Debye	4.00862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	354.35
PM7_COSMO_Volue_cubic_ang	400.9
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.2346361476370262
OPENEYE_Name	2-benzyl-6-(4-fluorophenyl)-5-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one
SMILES	c1ccc(cc1)Cc2nc3c(c(c(s3)c4ccc(cc4)F)C)c(=O)[nH]2
Canonical_SMILES	Fc1ccc(cc1)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccccc1
InChI	1/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:19,1,2,3,6,7,4,5,8,9,20,13,12,10,14,18,11,15,17,16,24,22,21,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNOFSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s11;s8d9;s10d13;d11;s11;;s13;s12s18;s16d18;s17s18;d17;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s22;/rC:-3.479,3.0007,0;-2.6159,3.5058,0;-3.479,2.0007,0;4.7832,1.3699,0;4.7834,-.3651,0;-1.7439,3.0058,0;-2.607,1.5007,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;1.736,-.0012,0;-1.735,2.0007,0;2.6938,-.3125,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8675,1.5032,0;.868,1.5138,0;;.8675,-1.4978,0;7.2962,.5025,0;2.6938,1.3169,0;-3.9128,3.2495,0;-2.6181,4.0058,0;-3.9116,1.7501,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3124,3.2583,0;-2.607,1.0007,0;6.0371,1.8037,0;6.0373,-.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.6188,1.937,0;-1.1162,1.0695,0;-.4327,-.2506,0;
Duplicates	CHEMBL5194138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194138.sdf