CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29114_t0 (8588)

Formula C₉H₁₆N₅O₈P

MW 353.23

InChIKey OCLCLRXKNJCOJD-WBKDQURHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.08

logP -1.4501

PSA 236.34

MR 74.7642

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.78997

PM7_Total_Energy_ev -4793.02349

PM7_Electronic_Energy_ev -33950.29186

PM7_Dipole_Debye 2.55264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 306.88

PM7_COSMO_Volue_cubic_ang 351.5

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.3482721901260506

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1(c(nc(nc1O)N)NC2C(C(C(O2)COP(=O)(O)O)O)O)N

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1nc(N)nc(c1N)O

InChI 1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/f/h12,17-19H,11H2

InChI_3D 1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,15,20,21,22,16,23/E:(18,19,20)/F:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,20,21,15,22,16,23/E:(18,19)/rA:39cCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;d3s4;s1;s4;s2s8;;s7s8;s3;s5;s6;;;s9;d15s20s21s22;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5345,3.9823,0;-.6663,3.4831,0;-2.2746,3.3099,0;-.8704,2.5026,0;-3.7898,2.4343,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;-6.3873,.9333,0;-1.8692,2.3954,0;.8674,-1.4976,0;-.5097,5.4009,0;.9999,2.9481,0;-5.0211,.5678,0;-6.0218,2.2994,0;-4.6556,1.934,0;-5.5215,1.4336,0;-1.9073,4.3155,0;-.4641,3.9405,0;-2.5695,3.7137,0;-.3729,2.4521,0;-4.04,2.8672,0;-3.5396,2.0014,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-.7143,5.8571,0;1.3703,3.2839,0;-5.2709,.1347,0;-5.772,2.7326,0;

Duplicates ChEBI29114_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.sdf

Formula	C₉H₁₆N₅O₈P
MW	353.23
InChIKey	OCLCLRXKNJCOJD-WBKDQURHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.08
logP	-1.4501
PSA	236.34
MR	74.7642
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.78997
PM7_Total_Energy_ev	-4793.02349
PM7_Electronic_Energy_ev	-33950.29186
PM7_Dipole_Debye	2.55264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	306.88
PM7_COSMO_Volue_cubic_ang	351.5
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.3482721901260506
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1(c(nc(nc1O)N)NC2C(C(C(O2)COP(=O)(O)O)O)O)N
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1nc(N)nc(c1N)O
InChI	1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/f/h12,17-19H,11H2
InChI_3D	1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,15,20,21,22,16,23/E:(18,19,20)/F:9,7,1,5,6,2,3,8,4,12,13,14,10,11,18,19,17,20,21,15,22,16,23/E:(18,19)/rA:39cCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;d3s4;s1;s4;s2s8;;s7s8;s3;s5;s6;;;s9;d15s20s21s22;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5345,3.9823,0;-.6663,3.4831,0;-2.2746,3.3099,0;-.8704,2.5026,0;-3.7898,2.4343,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;-6.3873,.9333,0;-1.8692,2.3954,0;.8674,-1.4976,0;-.5097,5.4009,0;.9999,2.9481,0;-5.0211,.5678,0;-6.0218,2.2994,0;-4.6556,1.934,0;-5.5215,1.4336,0;-1.9073,4.3155,0;-.4641,3.9405,0;-2.5695,3.7137,0;-.3729,2.4521,0;-4.04,2.8672,0;-3.5396,2.0014,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;-.7143,5.8571,0;1.3703,3.2839,0;-5.2709,.1347,0;-5.772,2.7326,0;
Duplicates	ChEBI29114_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29114_t0.sdf