CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27782_s0_t1 (7821)

Formula C₁₀H₁₁N₅O₁₃P₃

MW 502.14

InChIKey UCACFIYIQAXPFQ-CZFQUYNONA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 18

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -5.58

logP -0.6254

PSA 308.3

MR 95.4056

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.87306

PM7_Total_Energy_ev -6676.95451

PM7_Electronic_Energy_ev -54940.91

PM7_Dipole_Debye 20.98452

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.573

PM7_LUMO_Energy_ev 7.125

PM7_COSMO_Area_square_ang 329.11

PM7_COSMO_Volue_cubic_ang 438.78

PM7_Electron_Affinity_ev -7.125

PM7_Ionization_Energy_ev -1.573

PM7_Energy_Gap_ev 5.552

PM7_Global_Hardness_ev 2.776

PM7_Global_Softness_ev 0.36023054755043227

PM7_Chemical_Potential_ev 4.349

PM7_Electronigativity_ev -4.349

PM7_Back_Donation_Energy_ev -0.694

PM7_Electrophilicity_ev 3.4066644452449566

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

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

Canonical_SMILES O=C1[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/C10H14N5O13P3/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/h2-4,7,10,17H,1H2,(H6,11,12,13,18,19,20,21,22,23,24)/p-3/fC10H11N5O13P3/h14H,11H2/q-3

InChI_3D 1S/C10H15N5O13P3/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/h2-4,7,10,14,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,16,21,17,22,23,18,24,19,25,26,20,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;d6;;;;s8s9;s7;;;;;s10;;;d17s22s23s27;d18s24s26s28;d19s25s27s28;s1;s2;s7;s8;s9;s10;s10;s13;s15;s15;s21;/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;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;-1.6483,-12.3051,0;-1.0564,-7.2405,0;.2287,-9.7602,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-2.2909,-11.0453,0;-.3885,-11.6625,0;.846,-7.8578,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.0311,-10.4027,0;-.4138,-8.5003,0;-1.3397,-11.3539,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;

Duplicates ChEBI27782_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.sdf

Formula	C₁₀H₁₁N₅O₁₃P₃
MW	502.14
InChIKey	UCACFIYIQAXPFQ-CZFQUYNONA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	18
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-5.58
logP	-0.6254
PSA	308.3
MR	95.4056
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.87306
PM7_Total_Energy_ev	-6676.95451
PM7_Electronic_Energy_ev	-54940.91
PM7_Dipole_Debye	20.98452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.573
PM7_LUMO_Energy_ev	7.125
PM7_COSMO_Area_square_ang	329.11
PM7_COSMO_Volue_cubic_ang	438.78
PM7_Electron_Affinity_ev	-7.125
PM7_Ionization_Energy_ev	-1.573
PM7_Energy_Gap_ev	5.552
PM7_Global_Hardness_ev	2.776
PM7_Global_Softness_ev	0.36023054755043227
PM7_Chemical_Potential_ev	4.349
PM7_Electronigativity_ev	-4.349
PM7_Back_Donation_Energy_ev	-0.694
PM7_Electrophilicity_ev	3.4066644452449566
OPENEYE_Name	[[[(2~{R},4~{S},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-4-hydroxy-3-oxo-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc(c2c(n1)[n+](c[nH]2)C3C(C(=O)C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N
Canonical_SMILES	O=C1[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/C10H14N5O13P3/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/h2-4,7,10,17H,1H2,(H6,11,12,13,18,19,20,21,22,23,24)/p-3/fC10H11N5O13P3/h14H,11H2/q-3
InChI_3D	1S/C10H15N5O13P3/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/h2-4,7,10,14,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,16,21,17,22,23,18,24,19,25,26,20,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;s2s3;d2s5s9;s4;d6;;;;s8s9;s7;;;;;s10;;;d17s22s23s27;d18s24s26s28;d19s25s27s28;s1;s2;s7;s8;s9;s10;s10;s13;s15;s15;s21;/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;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;-1.6483,-12.3051,0;-1.0564,-7.2405,0;.2287,-9.7602,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-2.2909,-11.0453,0;-.3885,-11.6625,0;.846,-7.8578,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.0311,-10.4027,0;-.4138,-8.5003,0;-1.3397,-11.3539,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;
Duplicates	ChEBI27782_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27782_s0_t1.sdf