CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105956_m2_t0 (6227)

Formula C₁₀H₁₃FN₅O₅P

MW 333.22

InChIKey VBVGMMQMWZNEGY-MJWWUDHCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

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 -1.06

logP 0.3261

PSA 166.42

MR 72.2495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.78923

PM7_Total_Energy_ev -4453.58755

PM7_Electronic_Energy_ev -30388.01762

PM7_Dipole_Debye 5.33371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 279.72

PM7_COSMO_Volue_cubic_ang 330.23

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.4194507419620774

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

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

Canonical_SMILES F[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)nc2O)P(=O)(O)O

InChI 1/C10H13FN5O5P/c11-4-1-6(22(18,19)20)21-5(4)2-16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2H2,(H2,18,19,20)(H3,12,14,15,17)/f/h17-19H,12H2

InChI_3D 1S/C10H13FN5O5P/c11-4-1-6(22(18,19)20)21-5(4)2-16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2H2,(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6-/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,21,15,11,12,13,14,18,16,19,20,17,22/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,21,15,11,12,13,14,18,19,20,16,17,22/E:(18,19)/rA:35cCCCCCCCCCCNNNNNOOOOOFPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;;;s7;s9d16s19s20;s1;s6;s6;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;2.5057,-6.0548,0;3.175,-5.3098,0;2.6755,-4.4417,0;1.5928,-5.6466,0;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;-.3253,-6.2656,0;1.693,-4.6512,0;0,1,0;.0857,-4.3083,0;-1.0985,-5.0814,0;3.9844,-4.7225,0;-.1198,-5.2869,0;2.9178,-1.0115,0;2.9102,-6.3486,0;2.2553,-6.4876,0;3.5097,-5.6813,0;3.1324,-4.2387,0;1.4385,-6.1222,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;-.2867,-3.9746,0;-1.4321,-5.4538,0;

Duplicates CHEMBL105956_m2_t0;CHEMBL431428_m2_t0;CHEMBL1179956_t0;CHEMBL1185752_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.sdf

Formula	C₁₀H₁₃FN₅O₅P
MW	333.22
InChIKey	VBVGMMQMWZNEGY-MJWWUDHCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
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	-1.06
logP	0.3261
PSA	166.42
MR	72.2495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.78923
PM7_Total_Energy_ev	-4453.58755
PM7_Electronic_Energy_ev	-30388.01762
PM7_Dipole_Debye	5.33371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	279.72
PM7_COSMO_Volue_cubic_ang	330.23
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.4194507419620774
OPENEYE_Name	[(2~{S},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-4-fluoro-tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)(O)O)F)nc(nc2O)N
Canonical_SMILES	F[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)nc2O)P(=O)(O)O
InChI	1/C10H13FN5O5P/c11-4-1-6(22(18,19)20)21-5(4)2-16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2H2,(H2,18,19,20)(H3,12,14,15,17)/f/h17-19H,12H2
InChI_3D	1S/C10H13FN5O5P/c11-4-1-6(22(18,19)20)21-5(4)2-16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2H2,(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6-/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,21,15,11,12,13,14,18,16,19,20,17,22/E:(18,19,20)/F:6,10,1,7,8,9,2,3,4,5,21,15,11,12,13,14,18,19,20,16,17,22/E:(18,19)/rA:35cCCCCCCCCCCNNNNNOOOOOFPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;d4s5;s1s3s10;s5;;s8s9;s4;;;s7;s9d16s19s20;s1;s6;s6;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;2.5057,-6.0548,0;3.175,-5.3098,0;2.6755,-4.4417,0;1.5928,-5.6466,0;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;-.3253,-6.2656,0;1.693,-4.6512,0;0,1,0;.0857,-4.3083,0;-1.0985,-5.0814,0;3.9844,-4.7225,0;-.1198,-5.2869,0;2.9178,-1.0115,0;2.9102,-6.3486,0;2.2553,-6.4876,0;3.5097,-5.6813,0;3.1324,-4.2387,0;1.4385,-6.1222,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;-.2867,-3.9746,0;-1.4321,-5.4538,0;
Duplicates	CHEMBL105956_m2_t0;CHEMBL431428_m2_t0;CHEMBL1179956_t0;CHEMBL1185752_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t0.sdf