CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186007 (2527823)

Formula C₁₅H₁₄N₄OS

MW 298.36

InChIKey NHFMMPLQVIZDPX-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 29.84707

PM7_Total_Energy_ev -3248.26566

PM7_Electronic_Energy_ev -23724.53722

PM7_Dipole_Debye 4.59443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 293.96

PM7_COSMO_Volue_cubic_ang 353

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.291176448073488

OPENEYE_Name 7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one

SMILES c1cc(c(c2c1c(=O)[nH]c(n2)CSc3ncccn3)C)C

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

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

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

AuxInfo 1/1/N:13,14,3,2,1,4,5,15,7,8,6,12,9,11,10,16,17,18,19,20,21/E:(6,7)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;d7;d6s8;;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:.8679,-.4977,0;;7.8125,.5144,0;6.9436,.0091,0;7.8065,1.5144,0;1.7371,0,0;0,1.0056,0;.8679,1.5135,0;1.7358,1.0056,0;6.0714,1.5087,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;.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;.8677,-.9977,0;-.4326,-.2506,0;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;-1.1162,1.0693,0;-1.3012,1.7518,0;-.6188,1.9368,0;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 CHEMBL5186007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.sdf

Formula	C₁₅H₁₄N₄OS
MW	298.36
InChIKey	NHFMMPLQVIZDPX-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	29.84707
PM7_Total_Energy_ev	-3248.26566
PM7_Electronic_Energy_ev	-23724.53722
PM7_Dipole_Debye	4.59443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	293.96
PM7_COSMO_Volue_cubic_ang	353
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.291176448073488
OPENEYE_Name	7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1cc(c(c2c1c(=O)[nH]c(n2)CSc3ncccn3)C)C
Canonical_SMILES	Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ncccn1
InChI	1/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
AuxInfo	1/1/N:13,14,3,2,1,4,5,15,7,8,6,12,9,11,10,16,17,18,19,20,21/E:(6,7)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;d7;d6s8;;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:.8679,-.4977,0;;7.8125,.5144,0;6.9436,.0091,0;7.8065,1.5144,0;1.7371,0,0;0,1.0056,0;.8679,1.5135,0;1.7358,1.0056,0;6.0714,1.5087,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;.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;.8677,-.9977,0;-.4326,-.2506,0;8.2466,.2664,0;6.9467,-.4909,0;8.2387,1.7658,0;-1.1162,1.0693,0;-1.3012,1.7518,0;-.6188,1.9368,0;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	CHEMBL5186007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186007.sdf