CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37463_s0_t1 (12080)

Formula C₁₅H₂₁N₅O₁₇P₃

MW 636.28

InChIKey TUUNDVGSZHPJNQ-GHQSFNBVNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 22

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -6.57

logP -2.3703

PSA 370.38

MR 122.782

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -794.23516

PM7_Total_Energy_ev -8609.25616

PM7_Electronic_Energy_ev -85035.01709

PM7_Dipole_Debye 8.21361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.204

PM7_LUMO_Energy_ev 5.869

PM7_COSMO_Area_square_ang 408.79

PM7_COSMO_Volue_cubic_ang 582.88

PM7_Electron_Affinity_ev -5.869

PM7_Ionization_Energy_ev 0.204

PM7_Energy_Gap_ev 6.073

PM7_Global_Hardness_ev 3.0365

PM7_Global_Softness_ev 0.32932652725177014

PM7_Chemical_Potential_ev 2.8325

PM7_Electronigativity_ev -2.8325

PM7_Back_Donation_Energy_ev -0.759125

PM7_Electrophilicity_ev 1.3211026263790548

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-(6-amino-7~{H}-purin-9-ium-9-yl)-5-[[[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate

SMILES c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OC4C(C(C(O4)CO)O)O)O)OP(=O)([O-])[O-]

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

InChI 1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H6,16,17,18,25,26,27,28,29,30,31)/p-3/fC15H21N5O17P3/h19H,16H2/q-3

InChI_3D 1S/C15H25N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,19,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

AuxInfo 1/6/N:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,21,30,31,23,33,22,32,36,24,25,34,35,37,38,40,39/E:(25,26,27)(28,29)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCNNNN+NOOOOOOOOOO-O-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;;;s6;s7;s6;s7;s8;s9;s10;s11;d1s5;s1d4;s2s3;d2s5s12;s4;;;;s10s12;s11s13;s6;s7;s9;s15;;;;;s8;s13;s14;;d21s30s31s34;d22s32s35s37;d23s33s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s20;s20;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;-7.8468,-1.4391,0;2.6343,-3.6455,0;-7.534,-2.3905,0;1.0521,-3.9822,0;-7.0384,-.8506,0;2.1348,-2.7774,0;-6.5324,-2.3894,0;-.6605,-3.6225,0;-5.8738,.4556,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6695,-1.4431,0;-4.7806,-3.7791,0;-2.4123,-2.2328,0;1.1523,-2.9869,0;-6.225,-1.433,0;3.3809,-5.4188,0;-9.4436,-2.1551,0;-7.3478,-4.1305,0;-5.2083,1.2021,0;5.4474,-2.8397,0;4.2728,-1.221,0;-4.3696,-1.8218,0;-2.8233,-4.1901,0;4.0507,-2.6177,0;-5.5538,-2.5949,0;-1.6392,-3.417,0;-3.5965,-3.006,0;4.8601,-2.0304,0;-4.5751,-2.8004,0;-2.6178,-3.2115,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;-8.0976,-1.0065,0;2.969,-4.017,0;-8.0228,-2.4958,0;.8978,-4.4578,0;-7.374,-.48,0;2.5917,-2.5743,0;-6.5838,-2.8867,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.247,.7884,0;-5.5006,.1229,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-9.8489,-1.8623,0;-7.7517,-4.4252,0;-5.3652,1.6768,0;

Duplicates ChEBI37463_s0_t1;ChEBI58673_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.sdf

Formula	C₁₅H₂₁N₅O₁₇P₃
MW	636.28
InChIKey	TUUNDVGSZHPJNQ-GHQSFNBVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	22
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-6.57
logP	-2.3703
PSA	370.38
MR	122.782
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-794.23516
PM7_Total_Energy_ev	-8609.25616
PM7_Electronic_Energy_ev	-85035.01709
PM7_Dipole_Debye	8.21361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.204
PM7_LUMO_Energy_ev	5.869
PM7_COSMO_Area_square_ang	408.79
PM7_COSMO_Volue_cubic_ang	582.88
PM7_Electron_Affinity_ev	-5.869
PM7_Ionization_Energy_ev	0.204
PM7_Energy_Gap_ev	6.073
PM7_Global_Hardness_ev	3.0365
PM7_Global_Softness_ev	0.32932652725177014
PM7_Chemical_Potential_ev	2.8325
PM7_Electronigativity_ev	-2.8325
PM7_Back_Donation_Energy_ev	-0.759125
PM7_Electrophilicity_ev	1.3211026263790548
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-(6-amino-7~{H}-purin-9-ium-9-yl)-5-[[[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
SMILES	c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OC4C(C(C(O4)CO)O)O)O)OP(=O)([O-])[O-]
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1c[nH]c2c1ncnc2N)O)O
InChI	1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H6,16,17,18,25,26,27,28,29,30,31)/p-3/fC15H21N5O17P3/h19H,16H2/q-3
InChI_3D	1S/C15H25N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,19,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
AuxInfo	1/6/N:15,14,1,2,11,10,3,7,6,9,8,4,5,12,13,20,17,16,18,19,29,27,26,28,21,30,31,23,33,22,32,36,24,25,34,35,37,38,40,39/E:(25,26,27)(28,29)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCNNNN+NOOOOOOOOOO-O-O-O-OOOOPPPHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;;;s6;s7;s6;s7;s8;s9;s10;s11;d1s5;s1d4;s2s3;d2s5s12;s4;;;;s10s12;s11s13;s6;s7;s9;s15;;;;;s8;s13;s14;;d21s30s31s34;d22s32s35s37;d23s33s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s20;s20;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;-7.8468,-1.4391,0;2.6343,-3.6455,0;-7.534,-2.3905,0;1.0521,-3.9822,0;-7.0384,-.8506,0;2.1348,-2.7774,0;-6.5324,-2.3894,0;-.6605,-3.6225,0;-5.8738,.4556,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6695,-1.4431,0;-4.7806,-3.7791,0;-2.4123,-2.2328,0;1.1523,-2.9869,0;-6.225,-1.433,0;3.3809,-5.4188,0;-9.4436,-2.1551,0;-7.3478,-4.1305,0;-5.2083,1.2021,0;5.4474,-2.8397,0;4.2728,-1.221,0;-4.3696,-1.8218,0;-2.8233,-4.1901,0;4.0507,-2.6177,0;-5.5538,-2.5949,0;-1.6392,-3.417,0;-3.5965,-3.006,0;4.8601,-2.0304,0;-4.5751,-2.8004,0;-2.6178,-3.2115,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;-8.0976,-1.0065,0;2.969,-4.017,0;-8.0228,-2.4958,0;.8978,-4.4578,0;-7.374,-.48,0;2.5917,-2.5743,0;-6.5838,-2.8867,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.247,.7884,0;-5.5006,.1229,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-9.8489,-1.8623,0;-7.7517,-4.4252,0;-5.3652,1.6768,0;
Duplicates	ChEBI37463_s0_t1;ChEBI58673_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37463_s0_t1.sdf