CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197645 (2540533)

Formula C₁₆H₁₆FN₃OS

MW 317.38

InChIKey VMVOTUDOAAGJNC-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 3.99

logP 4.0741

PSA 86.02

MR 89.3994

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.02947

PM7_Total_Energy_ev -3677.86517

PM7_Electronic_Energy_ev -25044.44385

PM7_Dipole_Debye 6.9353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 362.6

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.9503848977451494

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

SMILES c1cc(ccc1c2cc3c(s2)nc([nH]c3=O)NC(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)c1sc2c(c1)c(=O)[nH]c(n2)NC(C)(C)C

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

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

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,8,7,9,11,10,12,16,21,18,17,19,20,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;;;;s13s14s15;s10d12;s11s12;s12s16;d11;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;-.8734,3.5032,0;-1.8704,2.5003,0;.1295,2.5062,0;-.8705,2.5032,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;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;2.8483,-.788,0;-1.3734,3.5018,0;-.3734,3.5047,0;-.8749,4.0032,0;-1.8719,3.0003,0;-1.869,2.0003,0;-2.3704,2.4988,0;.1281,3.0062,0;.131,2.0062,0;.6295,2.5077,0;-.4327,-.2506,0;-1.2998,1.252,0;

Duplicates CHEMBL5197645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.sdf

Formula	C₁₆H₁₆FN₃OS
MW	317.38
InChIKey	VMVOTUDOAAGJNC-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	3.99
logP	4.0741
PSA	86.02
MR	89.3994
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.02947
PM7_Total_Energy_ev	-3677.86517
PM7_Electronic_Energy_ev	-25044.44385
PM7_Dipole_Debye	6.9353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	362.6
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.9503848977451494
OPENEYE_Name	2-(~{tert}-butylamino)-6-(4-fluorophenyl)-3~{H}-thieno[2,3-d]pyrimidin-4-one
SMILES	c1cc(ccc1c2cc3c(s2)nc([nH]c3=O)NC(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1sc2c(c1)c(=O)[nH]c(n2)NC(C)(C)C
InChI	1/C16H16FN3OS/c1-16(2,3)20-15-18-13(21)11-8-12(22-14(11)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)/f/h18,20H
InChI_3D	1S/C16H16FN3OS/c1-16(2,3)20-15-18-13(21)11-8-12(22-14(11)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,8,7,9,11,10,12,16,21,18,17,19,20,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;;;;s13s14s15;s10d12;s11s12;s12s16;d11;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;-.8734,3.5032,0;-1.8704,2.5003,0;.1295,2.5062,0;-.8705,2.5032,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;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;2.8483,-.788,0;-1.3734,3.5018,0;-.3734,3.5047,0;-.8749,4.0032,0;-1.8719,3.0003,0;-1.869,2.0003,0;-2.3704,2.4988,0;.1281,3.0062,0;.131,2.0062,0;.6295,2.5077,0;-.4327,-.2506,0;-1.2998,1.252,0;
Duplicates	CHEMBL5197645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197645.sdf