CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187963 (2529902)

Formula C₁₄H₁₂N₄OS

MW 284.34

InChIKey ANAUZAZPUGQDNM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

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 1.78

logP 2.3138

PSA 96.83

MR 79.1277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.34154

PM7_Total_Energy_ev -3098.17243

PM7_Electronic_Energy_ev -21774.64751

PM7_Dipole_Debye 4.07791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 278.01

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.335059363486215

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

SMILES c1cc2c(c(c1)C)nc([nH]c2=O)CSc3ncccn3

Canonical_SMILES O=c1[nH]c(CSc2ncccn2)nc2c1cccc2C

InChI 1/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)

AuxInfo 1/1/N:13,1,4,3,2,5,6,14,8,7,12,9,11,10,15,16,17,18,19,20/E:(6,7)(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;d7s8;;s7;;s8;s12;s5d10;d6s10;s9d12;s11s12;d11;s10s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s18;/rC:;.8679,-.4977,0;0,1.0056,0;7.8125,.5144,0;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;.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;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;

Duplicates CHEMBL5187963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.sdf

Formula	C₁₄H₁₂N₄OS
MW	284.34
InChIKey	ANAUZAZPUGQDNM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
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	1.78
logP	2.3138
PSA	96.83
MR	79.1277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.34154
PM7_Total_Energy_ev	-3098.17243
PM7_Electronic_Energy_ev	-21774.64751
PM7_Dipole_Debye	4.07791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	278.01
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.335059363486215
OPENEYE_Name	8-methyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)C)nc([nH]c2=O)CSc3ncccn3
Canonical_SMILES	O=c1[nH]c(CSc2ncccn2)nc2c1cccc2C
InChI	1/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)
AuxInfo	1/1/N:13,1,4,3,2,5,6,14,8,7,12,9,11,10,15,16,17,18,19,20/E:(6,7)(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;d7s8;;s7;;s8;s12;s5d10;d6s10;s9d12;s11s12;d11;s10s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s18;/rC:;.8679,-.4977,0;0,1.0056,0;7.8125,.5144,0;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;.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;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;
Duplicates	CHEMBL5187963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187963.sdf