CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198711 (2541635)

Formula C₁₅H₁₄N₄OS

MW 298.36

InChIKey JNLILESBBKKTIC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.6222

PSA 96.83

MR 84.0937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.03502

PM7_Total_Energy_ev -3248.30512

PM7_Electronic_Energy_ev -23642.75085

PM7_Dipole_Debye 4.15662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 296.74

PM7_COSMO_Volue_cubic_ang 352.63

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.2528341212278202

OPENEYE_Name 6,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one

SMILES c1cnc(nc1)SCc2nc3c(cc(cc3C)C)c(=O)[nH]2

Canonical_SMILES Cc1cc(C)c2c(c1)c(=O)[nH]c(n2)CSc1ncccn1

InChI 1/C15H14N4OS/c1-9-6-10(2)13-11(7-9)14(20)19-12(18-13)8-21-15-16-4-3-5-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C15H14N4OS/c1-9-6-10(2)13-11(7-9)14(20)19-12(18-13)8-21-15-16-4-3-5-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)

AuxInfo 1/1/N:13,14,1,4,5,3,2,15,7,8,6,12,9,11,10,16,17,18,19,20,21/E:(4,5)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2d3;s3;s6d8;;s6;;s7;s8;s12;s4d10;d5s10;s9d12;s11s12;d11;s10s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:7.8125,.5145,0;.8679,-.4977,0;0,1.0056,0;6.9436,.0091,0;7.8065,1.5144,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;6.0714,1.5087,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;.8679,2.5135,0;4.3394,1.5082,0;6.0688,.5038,0;6.9402,2.014,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2052,2.0084,0;8.2466,.2664,0;.8677,-.9977,0;-.4337,1.2543,0;6.9467,-.4909,0;8.2387,1.7658,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;

Duplicates CHEMBL5198711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.sdf

Formula	C₁₅H₁₄N₄OS
MW	298.36
InChIKey	JNLILESBBKKTIC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.6222
PSA	96.83
MR	84.0937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.03502
PM7_Total_Energy_ev	-3248.30512
PM7_Electronic_Energy_ev	-23642.75085
PM7_Dipole_Debye	4.15662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	296.74
PM7_COSMO_Volue_cubic_ang	352.63
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.2528341212278202
OPENEYE_Name	6,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1cnc(nc1)SCc2nc3c(cc(cc3C)C)c(=O)[nH]2
Canonical_SMILES	Cc1cc(C)c2c(c1)c(=O)[nH]c(n2)CSc1ncccn1
InChI	1/C15H14N4OS/c1-9-6-10(2)13-11(7-9)14(20)19-12(18-13)8-21-15-16-4-3-5-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C15H14N4OS/c1-9-6-10(2)13-11(7-9)14(20)19-12(18-13)8-21-15-16-4-3-5-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
AuxInfo	1/1/N:13,14,1,4,5,3,2,15,7,8,6,12,9,11,10,16,17,18,19,20,21/E:(4,5)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2d3;s3;s6d8;;s6;;s7;s8;s12;s4d10;d5s10;s9d12;s11s12;d11;s10s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:7.8125,.5145,0;.8679,-.4977,0;0,1.0056,0;6.9436,.0091,0;7.8065,1.5144,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;6.0714,1.5087,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;.8679,2.5135,0;4.3394,1.5082,0;6.0688,.5038,0;6.9402,2.014,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2052,2.0084,0;8.2466,.2664,0;.8677,-.9977,0;-.4337,1.2543,0;6.9467,-.4909,0;8.2387,1.7658,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;
Duplicates	CHEMBL5198711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198711.sdf