CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187065 (2528949)

Formula C₂₄H₃₆N₅O₇PS₂

MW 601.67

InChIKey RDZMANPYESQCDU-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.65

logP 5.213

PSA 218.16

MR 152.993

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.06204

PM7_Total_Energy_ev -6962.95311

PM7_Electronic_Energy_ev -72382.0243

PM7_Dipole_Debye 2.98892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 501.36

PM7_COSMO_Volue_cubic_ang 710.63

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.828210255035157

OPENEYE_Name ~{S}-[2-[[(2~{S},5~{R})-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

SMILES c1nc2c(c(n1)N)ncn2C3C=CC(O3)COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)SCCOP(=O)(OC[C@@H]1C=C[C@@H](O1)n1cnc2c1ncnc2N)OCCSC(=O)C(C)(C)C

InChI 1/C24H36N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/f/h25H2

InChI_3D 1S/C24H36N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,6,7,19,20,21,22,18,1,2,10,11,3,5,4,8,9,23,24,29,26,25,27,28,30,31,32,35,36,34,33,37,38,39/E:(1,2,3,4,5,6)(9,10)(11,12)(21,22)(23,24)(30,31)(33,34)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6;s7;;;;;;;s10;;;s19;s20;s8s12s13s14;s9s15s16s17;d1s4;s1d5;d2s3;s2s4s11;s5;d8;d9;;s10s11;s18;s19;s20;d32s34s35s36;s8s21;s9s22;s1;s2;s6;s7;s10;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;s29;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;-.4388,-11.3834,0;3.3406,-9.4557,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.2038,-12.6432,0;-1.6986,-12.0259,0;-1.056,-13.2857,0;3.9832,-10.7155,0;2.0808,-10.0983,0;2.7234,-11.3581,0;.7435,-4.9334,0;-.491,-8.7381,0;2.0286,-7.453,0;-.7996,-9.6893,0;2.9798,-7.7616,0;-.7474,-12.3346,0;3.032,-10.4069,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.5393,-11.1751,0;4.3187,-9.2474,0;-.8249,-6.5271,0;1.1523,-2.9869,0;.4349,-5.8846,0;-.1824,-7.787,0;1.0775,-7.1444,0;.1263,-6.8358,0;-1.1082,-10.6405,0;2.6712,-8.7128,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.0688,-4.8795,0;3.1316,-3.6978,0;.5628,-3.8795,0;2.5917,-2.5743,0;.3581,-12.1676,0;.0495,-13.1188,0;.6794,-12.7975,0;-1.8529,-12.5015,0;-1.5443,-11.5503,0;-2.1742,-11.8716,0;-.5804,-13.4401,0;-1.5316,-13.1314,0;-1.2103,-13.7613,0;4.1375,-10.2399,0;3.8289,-11.1911,0;4.4588,-10.8698,0;1.9265,-10.5738,0;2.2351,-9.6227,0;1.6052,-9.9439,0;3.199,-11.5124,0;2.2478,-11.2037,0;2.5691,-11.8337,0;1.2191,-5.0877,0;.2679,-4.7791,0;-.9666,-8.5838,0;-.0154,-8.8925,0;2.183,-6.9774,0;1.8743,-7.9286,0;-.324,-9.8436,0;-1.2752,-9.535,0;3.1341,-7.286,0;3.4554,-7.9159,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL5187065

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.sdf

Formula	C₂₄H₃₆N₅O₇PS₂
MW	601.67
InChIKey	RDZMANPYESQCDU-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.65
logP	5.213
PSA	218.16
MR	152.993
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.06204
PM7_Total_Energy_ev	-6962.95311
PM7_Electronic_Energy_ev	-72382.0243
PM7_Dipole_Debye	2.98892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	501.36
PM7_COSMO_Volue_cubic_ang	710.63
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.828210255035157
OPENEYE_Name	~{S}-[2-[[(2~{S},5~{R})-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILES	c1nc2c(c(n1)N)ncn2C3C=CC(O3)COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)SCCOP(=O)(OC[C@@H]1C=C[C@@H](O1)n1cnc2c1ncnc2N)OCCSC(=O)C(C)(C)C
InChI	1/C24H36N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/f/h25H2
InChI_3D	1S/C24H36N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,6,7,19,20,21,22,18,1,2,10,11,3,5,4,8,9,23,24,29,26,25,27,28,30,31,32,35,36,34,33,37,38,39/E:(1,2,3,4,5,6)(9,10)(11,12)(21,22)(23,24)(30,31)(33,34)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;;s6;s7;;;;;;;s10;;;s19;s20;s8s12s13s14;s9s15s16s17;d1s4;s1d5;d2s3;s2s4s11;s5;d8;d9;;s10s11;s18;s19;s20;d32s34s35s36;s8s21;s9s22;s1;s2;s6;s7;s10;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;s29;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;-.4388,-11.3834,0;3.3406,-9.4557,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.2038,-12.6432,0;-1.6986,-12.0259,0;-1.056,-13.2857,0;3.9832,-10.7155,0;2.0808,-10.0983,0;2.7234,-11.3581,0;.7435,-4.9334,0;-.491,-8.7381,0;2.0286,-7.453,0;-.7996,-9.6893,0;2.9798,-7.7616,0;-.7474,-12.3346,0;3.032,-10.4069,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.5393,-11.1751,0;4.3187,-9.2474,0;-.8249,-6.5271,0;1.1523,-2.9869,0;.4349,-5.8846,0;-.1824,-7.787,0;1.0775,-7.1444,0;.1263,-6.8358,0;-1.1082,-10.6405,0;2.6712,-8.7128,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.0688,-4.8795,0;3.1316,-3.6978,0;.5628,-3.8795,0;2.5917,-2.5743,0;.3581,-12.1676,0;.0495,-13.1188,0;.6794,-12.7975,0;-1.8529,-12.5015,0;-1.5443,-11.5503,0;-2.1742,-11.8716,0;-.5804,-13.4401,0;-1.5316,-13.1314,0;-1.2103,-13.7613,0;4.1375,-10.2399,0;3.8289,-11.1911,0;4.4588,-10.8698,0;1.9265,-10.5738,0;2.2351,-9.6227,0;1.6052,-9.9439,0;3.199,-11.5124,0;2.2478,-11.2037,0;2.5691,-11.8337,0;1.2191,-5.0877,0;.2679,-4.7791,0;-.9666,-8.5838,0;-.0154,-8.8925,0;2.183,-6.9774,0;1.8743,-7.9286,0;-.324,-9.8436,0;-1.2752,-9.535,0;3.1341,-7.286,0;3.4554,-7.9159,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL5187065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187065.sdf