CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191676 (2534009)

Formula C₁₇H₁₄N₄OS

MW 322.38

InChIKey VRECINGNBPANGK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

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 2.94

logP 2.6852

PSA 96.83

MR 91.8697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.09185

PM7_Total_Energy_ev -3492.56157

PM7_Electronic_Energy_ev -25977.03881

PM7_Dipole_Debye 4.93728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 324.46

PM7_COSMO_Volue_cubic_ang 382.56

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.305795627859685

OPENEYE_Name 8-methyl-7-prop-1-ynyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one

SMILES C(#CC)c1ccc2c(c1C)nc([nH]c2=O)CSc3ncccn3

Canonical_SMILES CC#Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ncccn1

InChI 1/C17H14N4OS/c1-3-5-12-6-7-13-15(11(12)2)20-14(21-16(13)22)10-23-17-18-8-4-9-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C17H14N4OS/c1-3-5-12-6-7-13-15(11(12)2)20-14(21-16(13)22)10-23-17-18-8-4-9-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)

AuxInfo 1/1/N:15,16,2,5,1,3,4,6,7,17,10,8,9,14,11,13,12,18,19,20,21,22,23/E:(8,9)(18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s5;s1s3;s4;d8;d9s10;;s9;;s2;s10;s14;s6d12;d7s12;s11d14;s13s14;d13;s12s17;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:-.8675,1.5031,0;-1.735,2.0005,0;;.8679,-.4977,0;7.8125,.5144,0;6.9436,.0091,0;7.8065,1.5144,0;0,1.0056,0;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;-2.6025,2.498,0;.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;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;-2.3537,2.9317,0;-2.8512,2.0642,0;-3.0362,2.7467,0;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 CHEMBL5191676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.sdf

Formula	C₁₇H₁₄N₄OS
MW	322.38
InChIKey	VRECINGNBPANGK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
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	2.94
logP	2.6852
PSA	96.83
MR	91.8697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.09185
PM7_Total_Energy_ev	-3492.56157
PM7_Electronic_Energy_ev	-25977.03881
PM7_Dipole_Debye	4.93728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	324.46
PM7_COSMO_Volue_cubic_ang	382.56
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.305795627859685
OPENEYE_Name	8-methyl-7-prop-1-ynyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	C(#CC)c1ccc2c(c1C)nc([nH]c2=O)CSc3ncccn3
Canonical_SMILES	CC#Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ncccn1
InChI	1/C17H14N4OS/c1-3-5-12-6-7-13-15(11(12)2)20-14(21-16(13)22)10-23-17-18-8-4-9-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C17H14N4OS/c1-3-5-12-6-7-13-15(11(12)2)20-14(21-16(13)22)10-23-17-18-8-4-9-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)
AuxInfo	1/1/N:15,16,2,5,1,3,4,6,7,17,10,8,9,14,11,13,12,18,19,20,21,22,23/E:(8,9)(18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:t1;;d3;;d5;s5;s1s3;s4;d8;d9s10;;s9;;s2;s10;s14;s6d12;d7s12;s11d14;s13s14;d13;s12s17;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:-.8675,1.5031,0;-1.735,2.0005,0;;.8679,-.4977,0;7.8125,.5144,0;6.9436,.0091,0;7.8065,1.5144,0;0,1.0056,0;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;-2.6025,2.498,0;.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;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;-2.3537,2.9317,0;-2.8512,2.0642,0;-3.0362,2.7467,0;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	CHEMBL5191676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191676.sdf