CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195718_p7 (2538450)

Formula C₁₅H₂₀N₅O₃S

MW 350.41

InChIKey ROZHPJQFAMHKJJ-ZPKDEDLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP -0.4599

PSA 111.65

MR 97.4144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.95015

PM7_Total_Energy_ev -4098.01021

PM7_Electronic_Energy_ev -32280.58816

PM7_Dipole_Debye 15.93714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.411

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 334.54

PM7_COSMO_Volue_cubic_ang 408.24

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 11.411

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 8.218286021872864

OPENEYE_Name 3,7-dimethyl-8-(4-morpholin-4-ium-4-ylbut-2-ynylsulfanyl)purine-2,6-dione

SMILES C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)C[NH+]3CCOCC3

Canonical_SMILES Cn1c(SCC#CC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C

InChI 1/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)/p+1/fC15H20N5O3S/h17,20H/q+1

InChI_3D 1S/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)/p+1

AuxInfo 1/1/N:12,13,1,2,14,8,9,10,11,15,3,4,6,7,5,16,18,17,19,20,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;s8;s9;;;s1;s2;s4d5;s3s5s12;s6s7;s4s7s13;s8s9s14;d6;d7;s10s11;s5s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s20;/rC:4.9176,1.5867,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.4623,4.9539,0;7.0574,3.3241,0;7.4065,5.2987,0;8.0016,3.6689,0;2.1349,.7541,0;-.0006,-3.0116,0;5.4176,2.4528,0;3.9177,-.1454,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;6.2925,3.9684,0;0,1,0;-1.7333,-2.0149,0;8.181,4.6579,0;3.4178,-1.0114,0;5.9623,4.9524,0;6.3745,5.4461,0;7.3074,2.8911,0;6.6741,3.0031,0;7.1552,5.7309,0;7.7879,5.6219,0;8.5016,3.6674,0;8.088,3.1764,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;4.9846,2.7028,0;5.8506,2.2028,0;4.3508,-.3954,0;3.4847,.1046,0;-1.3017,-.2592,0;5.8223,4.1384,0;

Duplicates CHEMBL5195718_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.sdf

Formula	C₁₅H₂₀N₅O₃S
MW	350.41
InChIKey	ROZHPJQFAMHKJJ-ZPKDEDLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	-0.4599
PSA	111.65
MR	97.4144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.95015
PM7_Total_Energy_ev	-4098.01021
PM7_Electronic_Energy_ev	-32280.58816
PM7_Dipole_Debye	15.93714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.411
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	334.54
PM7_COSMO_Volue_cubic_ang	408.24
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	11.411
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	8.218286021872864
OPENEYE_Name	3,7-dimethyl-8-(4-morpholin-4-ium-4-ylbut-2-ynylsulfanyl)purine-2,6-dione
SMILES	C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)C[NH+]3CCOCC3
Canonical_SMILES	Cn1c(SCC#CC[NH+]2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChI	1/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)/p+1/fC15H20N5O3S/h17,20H/q+1
InChI_3D	1S/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)/p+1
AuxInfo	1/1/N:12,13,1,2,14,8,9,10,11,15,3,4,6,7,5,16,18,17,19,20,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;;;;s8;s9;;;s1;s2;s4d5;s3s5s12;s6s7;s4s7s13;s8s9s14;d6;d7;s10s11;s5s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s20;/rC:4.9176,1.5867,0;4.4177,.7207,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.4623,4.9539,0;7.0574,3.3241,0;7.4065,5.2987,0;8.0016,3.6689,0;2.1349,.7541,0;-.0006,-3.0116,0;5.4176,2.4528,0;3.9177,-.1454,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;6.2925,3.9684,0;0,1,0;-1.7333,-2.0149,0;8.181,4.6579,0;3.4178,-1.0114,0;5.9623,4.9524,0;6.3745,5.4461,0;7.3074,2.8911,0;6.6741,3.0031,0;7.1552,5.7309,0;7.7879,5.6219,0;8.5016,3.6674,0;8.088,3.1764,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;4.9846,2.7028,0;5.8506,2.2028,0;4.3508,-.3954,0;3.4847,.1046,0;-1.3017,-.2592,0;5.8223,4.1384,0;
Duplicates	CHEMBL5195718_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p7.sdf