CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04543 (4849)

Formula C₁₂H₁₂N₆OS

MW 288.33

InChIKey CEWKWXPCQGWWBM-XVUUYXPANA-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 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.2653

PSA 151.77

MR 79.5262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.53708

PM7_Total_Energy_ev -3224.87759

PM7_Electronic_Energy_ev -21403.97117

PM7_Dipole_Debye 3.09588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 294.29

PM7_COSMO_Volue_cubic_ang 315.08

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.515468590604027

OPENEYE_Name 2,6-diamino-8-(1~{H}-imidazol-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one

SMILES c1c2c(c(cc1N)CSc3ncc[nH]3)nc([nH]c2=O)N

Canonical_SMILES Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N

InChI 1/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)/f/h15,18H,14H2

InChI_3D 1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)

AuxInfo 1/1/N:3,4,2,1,12,6,8,5,7,10,11,9,17,18,13,15,14,16,19,20/E:(1,2)(15,16)/F:4,3,2,1,12,6,8,5,7,10,11,9,17,18,15,13,14,16,19,20/rA:32nCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:;;d3;d1;s2;s5d6;s1d2;;s5;;s6;s3d9;s7d11;s4s9;s10s11;s8;s11;d10;s9s12;s1;s2;s3;s4;s12;s12;s15;s16;s17;s17;s18;s18;/rC:.8679,-.4977,0;0,1.0056,0;2.8188,5.219,0;3.3177,4.3523,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;;1.7339,4.0135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;1.8396,5.0095,0;2.6012,1.5123,0;2.6519,3.6058,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;3.0222,5.6758,0;3.815,4.3009,0;.3679,2.5135,0;1.3679,2.5135,0;2.7573,3.1171,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB04543

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.sdf

Formula	C₁₂H₁₂N₆OS
MW	288.33
InChIKey	CEWKWXPCQGWWBM-XVUUYXPANA-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	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.2653
PSA	151.77
MR	79.5262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.53708
PM7_Total_Energy_ev	-3224.87759
PM7_Electronic_Energy_ev	-21403.97117
PM7_Dipole_Debye	3.09588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	294.29
PM7_COSMO_Volue_cubic_ang	315.08
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.515468590604027
OPENEYE_Name	2,6-diamino-8-(1~{H}-imidazol-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1c2c(c(cc1N)CSc3ncc[nH]3)nc([nH]c2=O)N
Canonical_SMILES	Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N
InChI	1/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)/f/h15,18H,14H2
InChI_3D	1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
AuxInfo	1/1/N:3,4,2,1,12,6,8,5,7,10,11,9,17,18,13,15,14,16,19,20/E:(1,2)(15,16)/F:4,3,2,1,12,6,8,5,7,10,11,9,17,18,15,13,14,16,19,20/rA:32nCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:;;d3;d1;s2;s5d6;s1d2;;s5;;s6;s3d9;s7d11;s4s9;s10s11;s8;s11;d10;s9s12;s1;s2;s3;s4;s12;s12;s15;s16;s17;s17;s18;s18;/rC:.8679,-.4977,0;0,1.0056,0;2.8188,5.219,0;3.3177,4.3523,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;;1.7339,4.0135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;1.8396,5.0095,0;2.6012,1.5123,0;2.6519,3.6058,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;3.0222,5.6758,0;3.815,4.3009,0;.3679,2.5135,0;1.3679,2.5135,0;2.7573,3.1171,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB04543
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04543.sdf