CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192510_s0_t1 (106079)

Formula C₁₈H₂₈N₅O₈PS₂

MW 537.54

InChIKey RJRNQCYQEMZFEU-RVPVXNNUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.12

logP 1.662

PSA 282.45

MR 128.984

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.2282

PM7_Total_Energy_ev -6413.40661

PM7_Electronic_Energy_ev -60260.6543

PM7_Dipole_Debye 3.30392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 443.24

PM7_COSMO_Volue_cubic_ang 579.48

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.5464366666666667

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(6~{R})-6,8-bis(sulfanyl)octanoyl] phosphate

SMILES c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OC(=O)CCCCC(CCS)S)O)O)N

Canonical_SMILES SCC[C@@H](CCCCC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)S

InChI 1/C18H28N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10(34)5-6-33/h8-11,14-15,18,25-26H,1-7H2,(H5,19,20,21,27,28,33,34)/f/h22,33-34H,19H2

InChI_3D 1S/C18H29N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10(34)5-6-33/h8-11,14-15,18,22,25-26,33-34H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1

AuxInfo 1/6/N:14,13,15,11,16,17,12,1,2,18,9,6,3,7,8,4,5,10,23,19,20,21,22,25,28,29,24,26,31,27,30,32,33,34/E:(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;s11;s13;s14;;s16;s15s16;d1s4;s1d5;s2s3;d2s5s10;s4;;d6;;s9s10;s7;s8;s6;s12;s24d26s30s31;s17;s18;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s23;s23;s28;s29;s33;s34;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.5547,.937,0;4.8931,-1.8184,0;9.2258,1.6785,0;9.8968,2.4199,0;10.5678,3.1613,0;11.9098,4.6442,0;12.5808,5.3857,0;11.2388,3.9028,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;13.2518,6.1271,0;11.9802,3.2318,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.9255,.6015,0;8.184,1.2725,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.5965,1.3429,0;8.855,2.014,0;10.2675,2.0844,0;9.526,2.7554,0;10.9385,2.8258,0;10.1971,3.4969,0;11.5391,4.9797,0;12.2805,4.3087,0;12.9515,5.0502,0;12.2101,5.7212,0;10.8681,4.2383,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;13.7406,6.0219,0;11.875,2.743,0;

Duplicates ChEBI192510_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.sdf

Formula	C₁₈H₂₈N₅O₈PS₂
MW	537.54
InChIKey	RJRNQCYQEMZFEU-RVPVXNNUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.12
logP	1.662
PSA	282.45
MR	128.984
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.2282
PM7_Total_Energy_ev	-6413.40661
PM7_Electronic_Energy_ev	-60260.6543
PM7_Dipole_Debye	3.30392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	443.24
PM7_COSMO_Volue_cubic_ang	579.48
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.5464366666666667
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(6~{R})-6,8-bis(sulfanyl)octanoyl] phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OC(=O)CCCCC(CCS)S)O)O)N
Canonical_SMILES	SCC[C@@H](CCCCC(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N)O)S
InChI	1/C18H28N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10(34)5-6-33/h8-11,14-15,18,25-26H,1-7H2,(H5,19,20,21,27,28,33,34)/f/h22,33-34H,19H2
InChI_3D	1S/C18H29N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10(34)5-6-33/h8-11,14-15,18,22,25-26,33-34H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
AuxInfo	1/6/N:14,13,15,11,16,17,12,1,2,18,9,6,3,7,8,4,5,10,23,19,20,21,22,25,28,29,24,26,31,27,30,32,33,34/E:(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;s11;s13;s14;;s16;s15s16;d1s4;s1d5;s2s3;d2s5s10;s4;;d6;;s9s10;s7;s8;s6;s12;s24d26s30s31;s17;s18;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s23;s23;s28;s29;s33;s34;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;8.5547,.937,0;4.8931,-1.8184,0;9.2258,1.6785,0;9.8968,2.4199,0;10.5678,3.1613,0;11.9098,4.6442,0;12.5808,5.3857,0;11.2388,3.9028,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;13.2518,6.1271,0;11.9802,3.2318,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;8.9255,.6015,0;8.184,1.2725,0;5.2638,-2.1539,0;4.5223,-1.4829,0;9.5965,1.3429,0;8.855,2.014,0;10.2675,2.0844,0;9.526,2.7554,0;10.9385,2.8258,0;10.1971,3.4969,0;11.5391,4.9797,0;12.2805,4.3087,0;12.9515,5.0502,0;12.2101,5.7212,0;10.8681,4.2383,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;13.7406,6.0219,0;11.875,2.743,0;
Duplicates	ChEBI192510_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192510_s0_t1.sdf