CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100113_p0_t0 (118)

Formula C₁₃H₁₄N₆OS

MW 302.35

InChIKey WSPAUQRWUZFXFJ-NYRIKMTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.398

PSA 138.46

MR 92.3871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.93372

PM7_Total_Energy_ev -3373.92004

PM7_Electronic_Energy_ev -24359.2946

PM7_Dipole_Debye 3.36343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.131

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 295.18

PM7_COSMO_Volue_cubic_ang 335.77

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.131

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.733805692223589

OPENEYE_Name (5~{Z})-2-amino-4-hydroxy-~{N}-phenyl-7,8-dihydro-6~{H}-pteridine-5-carboximidothioic acid

SMILES c1ccc(cc1)N=C(N2c3c(nc(nc3O)N)NCC2)S

Canonical_SMILES Nc1nc(O)c2c(n1)NCCN2/C(=N/c1ccccc1)/S

InChI 1/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20)/f/h15,20-21H,14H2

InChI_3D 1S/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20)

AuxInfo 1/1/N:1,2,3,4,5,12,13,6,7,8,9,10,11,19,17,16,14,15,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s12;s8d10;d9s10;s6w11;s8s12;s7s11s13;s10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s17;s19;s19;s20;s21;/rC:1.7325,-5.0085,0;.8651,-4.5107,0;2.6001,-4.5113,0;.8655,-3.5055,0;2.6005,-3.5061,0;1.7331,-2.9981,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7334,-1.9981,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;.0014,-1.9975,0;1.7323,-5.5085,0;.4324,-4.7612,0;3.0327,-4.762,0;.4318,-3.2566,0;3.0343,-3.2575,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-.4315,-1.7474,0;

Duplicates CHEMBL100113_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.sdf

Formula	C₁₃H₁₄N₆OS
MW	302.35
InChIKey	WSPAUQRWUZFXFJ-NYRIKMTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.398
PSA	138.46
MR	92.3871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.93372
PM7_Total_Energy_ev	-3373.92004
PM7_Electronic_Energy_ev	-24359.2946
PM7_Dipole_Debye	3.36343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.131
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	295.18
PM7_COSMO_Volue_cubic_ang	335.77
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.131
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.733805692223589
OPENEYE_Name	(5~{Z})-2-amino-4-hydroxy-~{N}-phenyl-7,8-dihydro-6~{H}-pteridine-5-carboximidothioic acid
SMILES	c1ccc(cc1)N=C(N2c3c(nc(nc3O)N)NCC2)S
Canonical_SMILES	Nc1nc(O)c2c(n1)NCCN2/C(=N/c1ccccc1)/S
InChI	1/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20)/f/h15,20-21H,14H2
InChI_3D	1S/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20)
AuxInfo	1/1/N:1,2,3,4,5,12,13,6,7,8,9,10,11,19,17,16,14,15,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s12;s8d10;d9s10;s6w11;s8s12;s7s11s13;s10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s17;s19;s19;s20;s21;/rC:1.7325,-5.0085,0;.8651,-4.5107,0;2.6001,-4.5113,0;.8655,-3.5055,0;2.6005,-3.5061,0;1.7331,-2.9981,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7334,-1.9981,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;.0014,-1.9975,0;1.7323,-5.5085,0;.4324,-4.7612,0;3.0327,-4.762,0;.4318,-3.2566,0;3.0343,-3.2575,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-.4315,-1.7474,0;
Duplicates	CHEMBL100113_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.sdf