CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195718_p0 (2538449)

Formula C₁₅H₁₉N₅O₃S

MW 349.41

InChIKey ROZHPJQFAMHKJJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP -0.6741

PSA 110.45

MR 96.4517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.56496

PM7_Total_Energy_ev -4090.76644

PM7_Electronic_Energy_ev -33083.89823

PM7_Dipole_Debye 5.31536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 314.9

PM7_COSMO_Volue_cubic_ang 411.25

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.989833880967142

OPENEYE_Name 3,7-dimethyl-8-(4-morpholinobut-2-ynylsulfanyl)purine-2,6-dione

SMILES C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CN3CCOCC3

Canonical_SMILES Cn1c(SCC#CCN2CCOCC2)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)/f/h17H

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)

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:43nCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/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;/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;5.415,4.1834,0;6.9176,3.316,0;5.9175,5.054,0;7.4201,4.1865,0;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;5.9175,3.3188,0;0,1,0;-1.7333,-2.0149,0;6.9226,5.0599,0;3.4178,-1.0114,0;5.0326,3.8612,0;5.0316,4.5044,0;7.3873,3.1445,0;6.8298,2.8237,0;5.4473,5.224,0;6.0024,5.5467,0;7.8044,4.5065,0;7.8025,3.8644,0;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;

Duplicates CHEMBL5195718_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.sdf

Formula	C₁₅H₁₉N₅O₃S
MW	349.41
InChIKey	ROZHPJQFAMHKJJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	-0.6741
PSA	110.45
MR	96.4517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.56496
PM7_Total_Energy_ev	-4090.76644
PM7_Electronic_Energy_ev	-33083.89823
PM7_Dipole_Debye	5.31536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	314.9
PM7_COSMO_Volue_cubic_ang	411.25
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.989833880967142
OPENEYE_Name	3,7-dimethyl-8-(4-morpholinobut-2-ynylsulfanyl)purine-2,6-dione
SMILES	C(#CCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CN3CCOCC3
Canonical_SMILES	Cn1c(SCC#CCN2CCOCC2)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)/f/h17H
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)
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:43nCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/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;/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;5.415,4.1834,0;6.9176,3.316,0;5.9175,5.054,0;7.4201,4.1865,0;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;5.9175,3.3188,0;0,1,0;-1.7333,-2.0149,0;6.9226,5.0599,0;3.4178,-1.0114,0;5.0326,3.8612,0;5.0316,4.5044,0;7.3873,3.1445,0;6.8298,2.8237,0;5.4473,5.224,0;6.0024,5.5467,0;7.8044,4.5065,0;7.8025,3.8644,0;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;
Duplicates	CHEMBL5195718_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195718_p0.sdf