CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105963_t0 (6236)

Formula C₁₀H₁₄N₅O₅P

MW 315.23

InChIKey WMVVWDCCZZNNEX-SKIFKZOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.3781

PSA 166.42

MR 72.1985

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.85434

PM7_Total_Energy_ev -4001.65084

PM7_Electronic_Energy_ev -26762.55597

PM7_Dipole_Debye 5.17315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 289.31

PM7_COSMO_Volue_cubic_ang 331.29

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.4241790834312575

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

SMILES c1nc2c(n1CC3CCC(O3)P(=O)(O)O)nc(nc2O)N

Canonical_SMILES Nc1nc(O)c2c(n1)n(cn2)C[C@@H]1CC[C@@H](O1)P(=O)(O)O

InChI 1/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/f/h16-18H,11H2

InChI_3D 1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,16,19,20,17,21/E:(17,18,19)/F:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,19,20,16,17,21/E:(17,18)/rA:35cCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;;;s9d16s19s20;s1;s6;s6;s7;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/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;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;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;6.651,-4.001,0;5.9514,-2.266,0;

Duplicates CHEMBL105963_t0;CHEMBL118464_t0;CHEMBL119686_t0;CHEMBL332177_t0;CHEMBL1160823_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.sdf

Formula	C₁₀H₁₄N₅O₅P
MW	315.23
InChIKey	WMVVWDCCZZNNEX-SKIFKZOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.3781
PSA	166.42
MR	72.1985
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.85434
PM7_Total_Energy_ev	-4001.65084
PM7_Electronic_Energy_ev	-26762.55597
PM7_Dipole_Debye	5.17315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	289.31
PM7_COSMO_Volue_cubic_ang	331.29
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.4241790834312575
OPENEYE_Name	[(2~{S},5~{S})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3CCC(O3)P(=O)(O)O)nc(nc2O)N
Canonical_SMILES	Nc1nc(O)c2c(n1)n(cn2)C[C@@H]1CC[C@@H](O1)P(=O)(O)O
InChI	1/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/f/h16-18H,11H2
InChI_3D	1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,16,19,20,17,21/E:(17,18,19)/F:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,19,20,16,17,21/E:(17,18)/rA:35cCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;;;s9d16s19s20;s1;s6;s6;s7;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/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;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;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;6.651,-4.001,0;5.9514,-2.266,0;
Duplicates	CHEMBL105963_t0;CHEMBL118464_t0;CHEMBL119686_t0;CHEMBL332177_t0;CHEMBL1160823_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t0.sdf