CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189013 (2531043)

Formula C₁₆H₁₆FN₃OS

MW 317.38

InChIKey IJTHVTPJWQCFJG-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.9924

PSA 86.02

MR 89.5204

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.20597

PM7_Total_Energy_ev -3677.93751

PM7_Electronic_Energy_ev -25241.41281

PM7_Dipole_Debye 6.01627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 328.15

PM7_COSMO_Volue_cubic_ang 364.73

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.935949349505353

OPENEYE_Name 6-(4-fluorophenyl)-2-(isopropylamino)-7-methyl-3~{H}-thieno[3,2-d]pyrimidin-4-one

SMILES c1cc(ccc1c2c(c3c(s2)c(=O)[nH]c(n3)NC(C)C)C)F

Canonical_SMILES CC(Nc1nc2c(C)c(sc2c(=O)[nH]1)c1ccc(cc1)F)C

InChI 1/C16H16FN3OS/c1-8(2)18-16-19-12-9(3)13(22-14(12)15(21)20-16)10-4-6-11(17)7-5-10/h4-8H,1-3H3,(H2,18,19,20,21)/f/h18,20H

InChI_3D 1S/C16H16FN3OS/c1-8(2)18-16-19-12-9(3)13(22-14(12)15(21)20-16)10-4-6-11(17)7-5-10/h4-8H,1-3H3,(H2,18,19,20,21)

AuxInfo 1/1/N:14,15,13,1,2,3,4,16,6,5,8,7,9,10,11,12,21,19,17,18,20,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;s5d6;d7;s10;;s6;;;s14s15;s7d12;s11s12;s12s16;d11;s8;s9s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,1.5138,0;;3.0028,-1.2636,0;-2.8798,-1.2452,0;-1.8823,.4883,0;-2.381,-.3784,0;.868,-.4978,0;0,1.0058,0;-1.5143,-.8772,0;.868,2.5138,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.3131,-.9958,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7377,0;-1.6329,.9217,0;-2.8144,-.1291,0;-.4337,1.2545,0;-1.5136,-1.3772,0;

Duplicates CHEMBL5189013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.sdf

Formula	C₁₆H₁₆FN₃OS
MW	317.38
InChIKey	IJTHVTPJWQCFJG-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.9924
PSA	86.02
MR	89.5204
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.20597
PM7_Total_Energy_ev	-3677.93751
PM7_Electronic_Energy_ev	-25241.41281
PM7_Dipole_Debye	6.01627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	328.15
PM7_COSMO_Volue_cubic_ang	364.73
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.935949349505353
OPENEYE_Name	6-(4-fluorophenyl)-2-(isopropylamino)-7-methyl-3~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1cc(ccc1c2c(c3c(s2)c(=O)[nH]c(n3)NC(C)C)C)F
Canonical_SMILES	CC(Nc1nc2c(C)c(sc2c(=O)[nH]1)c1ccc(cc1)F)C
InChI	1/C16H16FN3OS/c1-8(2)18-16-19-12-9(3)13(22-14(12)15(21)20-16)10-4-6-11(17)7-5-10/h4-8H,1-3H3,(H2,18,19,20,21)/f/h18,20H
InChI_3D	1S/C16H16FN3OS/c1-8(2)18-16-19-12-9(3)13(22-14(12)15(21)20-16)10-4-6-11(17)7-5-10/h4-8H,1-3H3,(H2,18,19,20,21)
AuxInfo	1/1/N:14,15,13,1,2,3,4,16,6,5,8,7,9,10,11,12,21,19,17,18,20,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;s5d6;d7;s10;;s6;;;s14s15;s7d12;s11s12;s12s16;d11;s8;s9s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,1.5138,0;;3.0028,-1.2636,0;-2.8798,-1.2452,0;-1.8823,.4883,0;-2.381,-.3784,0;.868,-.4978,0;0,1.0058,0;-1.5143,-.8772,0;.868,2.5138,0;7.2962,.5025,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.3131,-.9958,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7377,0;-1.6329,.9217,0;-2.8144,-.1291,0;-.4337,1.2545,0;-1.5136,-1.3772,0;
Duplicates	CHEMBL5189013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189013.sdf