CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199648 (2542634)

Formula C₂₄H₃₇N₂O₉PS₂

MW 592.66

InChIKey OVUWFTHPWIHVPA-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.41

logP 4.0683

PSA 203.4

MR 149.554

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.40171

PM7_Total_Energy_ev -7010.02485

PM7_Electronic_Energy_ev -73281.24341

PM7_Dipole_Debye 3.04876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 470.74

PM7_COSMO_Volue_cubic_ang 699.12

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.9683520564042305

OPENEYE_Name ~{S}-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

SMILES C1=CC(OC1COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)n2cc(c(=O)[nH]c2=O)C

Canonical_SMILES O=C(C(C)(C)C)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(=O)[nH]c1=O

InChI 1/C24H37N2O9PS2/c1-16-14-26(22(30)25-19(16)27)18-9-8-17(35-18)15-34-36(31,32-10-12-37-20(28)23(2,3)4)33-11-13-38-21(29)24(5,6)7/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,25,27,30)/f/h25H

InChI_3D 1S/C24H37N2O9PS2/c1-16-14-26(22(30)25-19(16)27)18-9-8-17(35-18)15-34-36(31,32-10-12-37-20(28)23(2,3)4)33-11-13-38-21(29)24(5,6)7/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,25,27,30)/t17-,18+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,1,2,19,20,21,22,3,18,4,9,10,5,7,8,6,23,24,25,26,27,29,30,28,31,34,35,33,32,36,37,38/E:(2,3,4,5,6,7)(10,11)(12,13)(20,21)(23,24)(28,29)(32,33)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;;;s1;s2;s4;;;;;;;s9;;;s19;s20;s7s12s13s14;s8s15s16s17;s5s6;s3s6s10;d5;d6;d7;d8;;s9s10;s18;s19;s20;d31s33s34s35;s7s21;s8s22;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;7.3758,8.885,0;7.1646,2.4077,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;8.7725,9.1068,0;7.1539,10.2817,0;8.5506,10.5035,0;8.5613,2.6295,0;7.3865,1.011,0;8.7832,1.2328,0;2.8567,4.1333,0;5.2064,7.3704,0;5.6501,4.577,0;5.7938,8.1797,0;6.4594,3.9896,0;7.9632,9.6942,0;7.9739,1.8202,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;7.7829,7.9716,0;6.2513,2.0005,0;3.2223,6.3393,0;1.8666,2.4083,0;3.4441,4.9426,0;4.619,6.5612,0;4.8408,5.1645,0;4.0316,5.7519,0;6.3812,8.989,0;7.2687,3.4022,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;8.4788,8.7022,0;9.0662,9.5115,0;9.1771,8.8131,0;7.4476,10.6863,0;6.8602,9.877,0;6.7492,10.5754,0;8.9552,10.2098,0;8.1459,10.7972,0;8.8443,10.9082,0;8.1567,2.9232,0;8.966,2.3358,0;8.8551,3.0342,0;7.7912,.7172,0;6.9819,1.3047,0;7.0928,.6063,0;9.0769,1.6375,0;8.4895,.8282,0;9.1879,.9391,0;3.2614,3.8396,0;2.4521,4.427,0;4.8017,7.6641,0;5.611,7.0767,0;5.3564,4.1724,0;5.9438,4.9817,0;6.1984,7.886,0;5.3891,8.4734,0;6.1657,3.585,0;6.7531,4.3943,0;2.1675,-.2506,0;

Duplicates CHEMBL5199648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.sdf

Formula	C₂₄H₃₇N₂O₉PS₂
MW	592.66
InChIKey	OVUWFTHPWIHVPA-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.41
logP	4.0683
PSA	203.4
MR	149.554
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.40171
PM7_Total_Energy_ev	-7010.02485
PM7_Electronic_Energy_ev	-73281.24341
PM7_Dipole_Debye	3.04876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	470.74
PM7_COSMO_Volue_cubic_ang	699.12
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.9683520564042305
OPENEYE_Name	~{S}-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILES	C1=CC(OC1COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)n2cc(c(=O)[nH]c2=O)C
Canonical_SMILES	O=C(C(C)(C)C)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(=O)[nH]c1=O
InChI	1/C24H37N2O9PS2/c1-16-14-26(22(30)25-19(16)27)18-9-8-17(35-18)15-34-36(31,32-10-12-37-20(28)23(2,3)4)33-11-13-38-21(29)24(5,6)7/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,25,27,30)/f/h25H
InChI_3D	1S/C24H37N2O9PS2/c1-16-14-26(22(30)25-19(16)27)18-9-8-17(35-18)15-34-36(31,32-10-12-37-20(28)23(2,3)4)33-11-13-38-21(29)24(5,6)7/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,25,27,30)/t17-,18+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,1,2,19,20,21,22,3,18,4,9,10,5,7,8,6,23,24,25,26,27,29,30,28,31,34,35,33,32,36,37,38/E:(2,3,4,5,6,7)(10,11)(12,13)(20,21)(23,24)(28,29)(32,33)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;;;s1;s2;s4;;;;;;;s9;;;s19;s20;s7s12s13s14;s8s15s16s17;s5s6;s3s6s10;d5;d6;d7;d8;;s9s10;s18;s19;s20;d31s33s34s35;s7s21;s8s22;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;7.3758,8.885,0;7.1646,2.4077,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;8.7725,9.1068,0;7.1539,10.2817,0;8.5506,10.5035,0;8.5613,2.6295,0;7.3865,1.011,0;8.7832,1.2328,0;2.8567,4.1333,0;5.2064,7.3704,0;5.6501,4.577,0;5.7938,8.1797,0;6.4594,3.9896,0;7.9632,9.6942,0;7.9739,1.8202,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;7.7829,7.9716,0;6.2513,2.0005,0;3.2223,6.3393,0;1.8666,2.4083,0;3.4441,4.9426,0;4.619,6.5612,0;4.8408,5.1645,0;4.0316,5.7519,0;6.3812,8.989,0;7.2687,3.4022,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;8.4788,8.7022,0;9.0662,9.5115,0;9.1771,8.8131,0;7.4476,10.6863,0;6.8602,9.877,0;6.7492,10.5754,0;8.9552,10.2098,0;8.1459,10.7972,0;8.8443,10.9082,0;8.1567,2.9232,0;8.966,2.3358,0;8.8551,3.0342,0;7.7912,.7172,0;6.9819,1.3047,0;7.0928,.6063,0;9.0769,1.6375,0;8.4895,.8282,0;9.1879,.9391,0;3.2614,3.8396,0;2.4521,4.427,0;4.8017,7.6641,0;5.611,7.0767,0;5.3564,4.1724,0;5.9438,4.9817,0;6.1984,7.886,0;5.3891,8.4734,0;6.1657,3.585,0;6.7531,4.3943,0;2.1675,-.2506,0;
Duplicates	CHEMBL5199648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199648.sdf