CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30617_m1_s0_t1 (8900)

Formula C₁₀H₁₃N₅O₁₃P₃

MW 504.16

InChIKey WFSVITMLXASJHB-XNCZJTCUNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -5.56

logP -0.8336

PSA 311.46

MR 96.3674

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.34382

PM7_Total_Energy_ev -6704.31882

PM7_Electronic_Energy_ev -54280.40854

PM7_Dipole_Debye 22.1321

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.007

PM7_LUMO_Energy_ev 6.781

PM7_COSMO_Area_square_ang 349.66

PM7_COSMO_Volue_cubic_ang 449.54

PM7_Electron_Affinity_ev -6.781

PM7_Ionization_Energy_ev -1.007

PM7_Energy_Gap_ev 5.774

PM7_Global_Hardness_ev 2.887

PM7_Global_Softness_ev 0.3463803255975061

PM7_Chemical_Potential_ev 3.894

PM7_Electronigativity_ev -3.894

PM7_Back_Donation_Energy_ev -0.72175

PM7_Electrophilicity_ev 2.626123311395913

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]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

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

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H6,11,12,13,18,19,20,21,22,23,24)/p-3/fC10H13N5O13P3/h14H,11H2/q-3

InChI_3D 1S/C10H17N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,14,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,24,25,16,17,20,18,21,19,22,26,23,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:m/E:m/rA:44cCCCCCCCCCCNNNN+NO-O-O-O-OOOOOOOOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;;;;;;s8s9;s6;s7;s10;;;s16s17d20s27;s18d21s26s28;s19d22s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;8.1777,3.3013,0;5.4937,.3355,0;8.3186,.4764,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9192,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI30617_m1_s0_t1;ChEBI50732_m1_s0_t1;ChEBI57299_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.sdf

Formula	C₁₀H₁₃N₅O₁₃P₃
MW	504.16
InChIKey	WFSVITMLXASJHB-XNCZJTCUNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-5.56
logP	-0.8336
PSA	311.46
MR	96.3674
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.34382
PM7_Total_Energy_ev	-6704.31882
PM7_Electronic_Energy_ev	-54280.40854
PM7_Dipole_Debye	22.1321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.007
PM7_LUMO_Energy_ev	6.781
PM7_COSMO_Area_square_ang	349.66
PM7_COSMO_Volue_cubic_ang	449.54
PM7_Electron_Affinity_ev	-6.781
PM7_Ionization_Energy_ev	-1.007
PM7_Energy_Gap_ev	5.774
PM7_Global_Hardness_ev	2.887
PM7_Global_Softness_ev	0.3463803255975061
PM7_Chemical_Potential_ev	3.894
PM7_Electronigativity_ev	-3.894
PM7_Back_Donation_Energy_ev	-0.72175
PM7_Electrophilicity_ev	2.626123311395913
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]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H6,11,12,13,18,19,20,21,22,23,24)/p-3/fC10H13N5O13P3/h14H,11H2/q-3
InChI_3D	1S/C10H17N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,14,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,24,25,16,17,20,18,21,19,22,26,23,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:m/E:m/rA:44cCCCCCCCCCCNNNN+NO-O-O-O-OOOOOOOOOPPPHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;;;;;;;;s8s9;s6;s7;s10;;;s16s17d20s27;s18d21s26s28;s19d22s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s24;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;8.1777,3.3013,0;5.4937,.3355,0;8.3186,.4764,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9192,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI30617_m1_s0_t1;ChEBI50732_m1_s0_t1;ChEBI57299_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30617_m1_s0_t1.sdf