CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105144_m2_t0 (5345)

Formula C₁₀H₁₄N₅O₇P

MW 347.22

InChIKey NFRQAIYRWVCRJW-ZURHPELFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.42

logP -1.6803

PSA 206.88

MR 74.5221

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.35381

PM7_Total_Energy_ev -4592.10198

PM7_Electronic_Energy_ev -31753.14561

PM7_Dipole_Debye 6.58623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 304.29

PM7_COSMO_Volue_cubic_ang 352.57

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.4701301948814276

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]phosphonic acid

SMILES c1nc2c(n1CC3C(C(C(O3)P(=O)(O)O)O)O)nc(nc2O)N

Canonical_SMILES O[C@@H]1[C@@H](Cn2cnc3c2nc(N)nc3O)O[C@H]([C@@H]1O)P(=O)(O)O

InChI 1/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/f/h18-20H,11H2

InChI_3D 1S/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9+/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,16,21,22,17,23/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,21,22,16,17,23/E:(19,20)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;s6;s7;;;s9d16s21s22;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;2.5889,-7.1766,0;5.3517,-6.363,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.2759,-5.435,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;2.1317,-7.3789,0;5.4025,-6.8604,0;6.651,-4.001,0;5.9514,-2.266,0;

Duplicates CHEMBL105144_m2_t0;CHEMBL1179936_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.sdf

Formula	C₁₀H₁₄N₅O₇P
MW	347.22
InChIKey	NFRQAIYRWVCRJW-ZURHPELFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.42
logP	-1.6803
PSA	206.88
MR	74.5221
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.35381
PM7_Total_Energy_ev	-4592.10198
PM7_Electronic_Energy_ev	-31753.14561
PM7_Dipole_Debye	6.58623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	304.29
PM7_COSMO_Volue_cubic_ang	352.57
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.4701301948814276
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3C(C(C(O3)P(=O)(O)O)O)O)nc(nc2O)N
Canonical_SMILES	O[C@@H]1[C@@H](Cn2cnc3c2nc(N)nc3O)O[C@H]([C@@H]1O)P(=O)(O)O
InChI	1/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/f/h18-20H,11H2
InChI_3D	1S/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9+/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,16,21,22,17,23/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,21,22,16,17,23/E:(19,20)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;s6;s7;;;s9d16s21s22;s1;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;2.5889,-7.1766,0;5.3517,-6.363,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.2759,-5.435,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;2.1317,-7.3789,0;5.4025,-6.8604,0;6.651,-4.001,0;5.9514,-2.266,0;
Duplicates	CHEMBL105144_m2_t0;CHEMBL1179936_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t0.sdf