CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108316 (8877)

Formula C₁₉H₂₄N₈O₄S

MW 460.51

InChIKey CDNGRGMJUYPNGR-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.41

logP -1.2402

PSA 171.48

MR 124.396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.9771

PM7_Total_Energy_ev -5505.96893

PM7_Electronic_Energy_ev -45478.63724

PM7_Dipole_Debye 5.31705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 449.57

PM7_COSMO_Volue_cubic_ang 515.23

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.864880915024476

OPENEYE_Name 3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]propanamide

SMILES c1ncnc(n1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1ncncn1

InChI 1/C19H24N8O4S/c28-15(1-3-27-14-2-8-32-10-13(14)17(30)24-19(27)31)21-9-16(29)25-4-6-26(7-5-25)18-22-11-20-12-23-18/h11-12H,1-10H2,(H,21,28)(H,24,30,31)/f/h21,24H

InChI_3D 1S/C19H24N8O4S/c28-15(1-3-27-14-2-8-32-10-13(14)17(30)24-19(27)31)21-9-16(29)25-4-6-26(7-5-25)18-22-11-20-12-23-18/h11-12H,1-10H2,(H,21,28)(H,24,30,31)

AuxInfo 1/1/N:18,11,19,14,15,12,13,16,17,10,1,2,4,5,9,8,6,3,7,20,27,21,22,23,26,24,25,31,30,28,29,32/E:(4,5)(6,7)(11,12)(22,23)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;;s4;s5;;;s12;s13;s11;s8;s9;s18;d1s2;s1d3;d2s3;s6s7;s3s12s13;s5s7s19;s8s14s15;s9s17;d6;d7;d8;d9;s10s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s27;/rC:6.0742,-9.5056,0;6.9382,-8.0009,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.9435,-9.0009,0;5.1996,-9.0103,0;6.0724,-7.5004,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;6.0769,-10.0056,0;7.3706,-7.7498,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL108316

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.sdf

Formula	C₁₉H₂₄N₈O₄S
MW	460.51
InChIKey	CDNGRGMJUYPNGR-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.41
logP	-1.2402
PSA	171.48
MR	124.396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.9771
PM7_Total_Energy_ev	-5505.96893
PM7_Electronic_Energy_ev	-45478.63724
PM7_Dipole_Debye	5.31705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	449.57
PM7_COSMO_Volue_cubic_ang	515.23
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.864880915024476
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]propanamide
SMILES	c1ncnc(n1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1ncncn1
InChI	1/C19H24N8O4S/c28-15(1-3-27-14-2-8-32-10-13(14)17(30)24-19(27)31)21-9-16(29)25-4-6-26(7-5-25)18-22-11-20-12-23-18/h11-12H,1-10H2,(H,21,28)(H,24,30,31)/f/h21,24H
InChI_3D	1S/C19H24N8O4S/c28-15(1-3-27-14-2-8-32-10-13(14)17(30)24-19(27)31)21-9-16(29)25-4-6-26(7-5-25)18-22-11-20-12-23-18/h11-12H,1-10H2,(H,21,28)(H,24,30,31)
AuxInfo	1/1/N:18,11,19,14,15,12,13,16,17,10,1,2,4,5,9,8,6,3,7,20,27,21,22,23,26,24,25,31,30,28,29,32/E:(4,5)(6,7)(11,12)(22,23)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s4;;;;s4;s5;;;s12;s13;s11;s8;s9;s18;d1s2;s1d3;d2s3;s6s7;s3s12s13;s5s7s19;s8s14s15;s9s17;d6;d7;d8;d9;s10s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s27;/rC:6.0742,-9.5056,0;6.9382,-8.0009,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.9435,-9.0009,0;5.1996,-9.0103,0;6.0724,-7.5004,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;6.0769,-10.0056,0;7.3706,-7.7498,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL108316
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108316.sdf