CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50732_m1_s0_t0 (14520)

Formula C₁₀H₁₄N₅O₁₃P₃

MW 505.17

InChIKey JHNRERGOEJJIGU-QAFSUOMYNA-M

Entry_Date 2023-11-01

Net_Charge -2

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 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -4.01

logP -0.8336

PSA 311.46

MR 96.3674

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.14125

PM7_Total_Energy_ev -6720.08286

PM7_Electronic_Energy_ev -53240.96213

PM7_Dipole_Debye 13.3379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.748

PM7_LUMO_Energy_ev 4.236

PM7_COSMO_Area_square_ang 368.45

PM7_COSMO_Volue_cubic_ang 450.47

PM7_Electron_Affinity_ev -4.236

PM7_Ionization_Energy_ev 1.748

PM7_Energy_Gap_ev 5.984

PM7_Global_Hardness_ev 2.992

PM7_Global_Softness_ev 0.3342245989304813

PM7_Chemical_Potential_ev 1.244

PM7_Electronigativity_ev -1.244

PM7_Back_Donation_Energy_ev -0.748

PM7_Electrophilicity_ev 0.25861229946524067

OPENEYE_Name [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N

InChI 1/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/h2-4,6-7,10,16-17H,1H2,(H5-,11,12,13,18,19,20,21,22,23,24)/q-1/p-1/fC10H14N5O13P3/h21,23H,11H2/q-2

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/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,22,23,16,17,18,19,24,20,25,26,21,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,22,23,16,17,18,24,19,25,20,26,21,27,28,29,30,31/E:(18,19,20)/CRV:12-1/rA:45cCCCCCCCCCCN-NNN+NO-O-OOOOOOOOOOOPPPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;;;;s8s9;s6;s7;;;s10;;;s16s17d18s27;d19s24s26s28;d20s25s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s22;s23;s24;s25;/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;-2.9334,-9.7855,0;-3.576,-8.5257,0;-1.6736,-9.1429,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-2.6248,-8.8343,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;-2.0337,-5.6093,0;

Duplicates ChEBI50732_m1_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.sdf

Formula	C₁₀H₁₄N₅O₁₃P₃
MW	505.17
InChIKey	JHNRERGOEJJIGU-QAFSUOMYNA-M
Entry_Date	2023-11-01
Net_Charge	-2
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	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-4.01
logP	-0.8336
PSA	311.46
MR	96.3674
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.14125
PM7_Total_Energy_ev	-6720.08286
PM7_Electronic_Energy_ev	-53240.96213
PM7_Dipole_Debye	13.3379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.748
PM7_LUMO_Energy_ev	4.236
PM7_COSMO_Area_square_ang	368.45
PM7_COSMO_Volue_cubic_ang	450.47
PM7_Electron_Affinity_ev	-4.236
PM7_Ionization_Energy_ev	1.748
PM7_Energy_Gap_ev	5.984
PM7_Global_Hardness_ev	2.992
PM7_Global_Softness_ev	0.3342245989304813
PM7_Chemical_Potential_ev	1.244
PM7_Electronigativity_ev	-1.244
PM7_Back_Donation_Energy_ev	-0.748
PM7_Electrophilicity_ev	0.25861229946524067
OPENEYE_Name	[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)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)n1cnc2c1nc[nH]c2N
InChI	1/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/h2-4,6-7,10,16-17H,1H2,(H5-,11,12,13,18,19,20,21,22,23,24)/q-1/p-1/fC10H14N5O13P3/h21,23H,11H2/q-2
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/h2-4,6-7,10,16-17H,1,11H2,(H,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,22,23,16,17,18,19,24,20,25,26,21,27,28,29,30,31/E:(18,19,20)(21,22)(23,24)/F:10,1,2,8,3,6,7,4,5,9,15,11,12,13,14,22,23,16,17,18,24,19,25,20,26,21,27,28,29,30,31/E:(18,19,20)/CRV:12-1/rA:45cCCCCCCCCCCN-NNN+NO-O-OOOOOOOOOOOPPPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;;;;s8s9;s6;s7;;;s10;;;s16s17d18s27;d19s24s26s28;d20s25s27s28;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s22;s23;s24;s25;/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;-2.9334,-9.7855,0;-3.576,-8.5257,0;-1.6736,-9.1429,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-2.6248,-8.8343,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.0791,-8.8718,0;-2.0337,-5.6093,0;
Duplicates	ChEBI50732_m1_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50732_m1_s0_t0.sdf