CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105956_m2_t1 (6228)

Formula C₁₀H₁₁FN₅O₅P

MW 331.2

InChIKey VBVGMMQMWZNEGY-OVMMUPTANA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -0.0862

PSA 166.16

MR 73.0522

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.72146

PM7_Total_Energy_ev -4426.38726

PM7_Electronic_Energy_ev -29748.79168

PM7_Dipole_Debye 12.48134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.285

PM7_LUMO_Energy_ev 5.502

PM7_COSMO_Area_square_ang 271.61

PM7_COSMO_Volue_cubic_ang 322.94

PM7_Electron_Affinity_ev -5.502

PM7_Ionization_Energy_ev 0.285

PM7_Energy_Gap_ev 5.787

PM7_Global_Hardness_ev 2.8935

PM7_Global_Softness_ev 0.34560221185415585

PM7_Chemical_Potential_ev 2.6085

PM7_Electronigativity_ev -2.6085

PM7_Back_Donation_Energy_ev -0.723375

PM7_Electrophilicity_ev 1.175785769828927

OPENEYE_Name 2-amino-9-[[(2~{R},3~{S},5~{S})-3-fluoro-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CC3C(CC(O3)P(=O)([O-])[O-])F)nc([nH]c2=O)N

Canonical_SMILES F[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)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)/p-2/fC10H11FN5O5P/h15H,12H2/q-2

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:m/E:m/rA:33cCCCCCCCCCCNNNNNOOOO-O-FPHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;;;s7;s9d16s19s20;s1;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105956_m2_t1;CHEMBL431428_m2_t1;CHEMBL1179956_t1;CHEMBL1185752_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.sdf

Formula	C₁₀H₁₁FN₅O₅P
MW	331.2
InChIKey	VBVGMMQMWZNEGY-OVMMUPTANA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-0.0862
PSA	166.16
MR	73.0522
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.72146
PM7_Total_Energy_ev	-4426.38726
PM7_Electronic_Energy_ev	-29748.79168
PM7_Dipole_Debye	12.48134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.285
PM7_LUMO_Energy_ev	5.502
PM7_COSMO_Area_square_ang	271.61
PM7_COSMO_Volue_cubic_ang	322.94
PM7_Electron_Affinity_ev	-5.502
PM7_Ionization_Energy_ev	0.285
PM7_Energy_Gap_ev	5.787
PM7_Global_Hardness_ev	2.8935
PM7_Global_Softness_ev	0.34560221185415585
PM7_Chemical_Potential_ev	2.6085
PM7_Electronigativity_ev	-2.6085
PM7_Back_Donation_Energy_ev	-0.723375
PM7_Electrophilicity_ev	1.175785769828927
OPENEYE_Name	2-amino-9-[[(2~{R},3~{S},5~{S})-3-fluoro-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)([O-])[O-])F)nc([nH]c2=O)N
Canonical_SMILES	F[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)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)/p-2/fC10H11FN5O5P/h15H,12H2/q-2
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:m/E:m/rA:33cCCCCCCCCCCNNNNNOOOO-O-FPHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;;;s7;s9d16s19s20;s1;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105956_m2_t1;CHEMBL431428_m2_t1;CHEMBL1179956_t1;CHEMBL1185752_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105956_m2_t1.sdf