CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104479_m2_t1 (4656)

Formula C₁₀H₁₂N₅O₆P

MW 329.21

InChIKey HJZVJSUNSQOECX-UHDKTGIZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.62

logP -1.0634

PSA 186.39

MR 74.163

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.72969

PM7_Total_Energy_ev -4269.6337

PM7_Electronic_Energy_ev -29611.04625

PM7_Dipole_Debye 13.45355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.455

PM7_LUMO_Energy_ev 5.326

PM7_COSMO_Area_square_ang 275.01

PM7_COSMO_Volue_cubic_ang 320.91

PM7_Electron_Affinity_ev -5.326

PM7_Ionization_Energy_ev 0.455

PM7_Energy_Gap_ev 5.781

PM7_Global_Hardness_ev 2.8905

PM7_Global_Softness_ev 0.3459609064175748

PM7_Chemical_Potential_ev 2.4355

PM7_Electronigativity_ev -2.4355

PM7_Back_Donation_Energy_ev -0.722625

PM7_Electrophilicity_ev 1.0260612783255492

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

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

Canonical_SMILES O[C@H]1C[C@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)P(=O)(O)O

InChI 1/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/fC10H12N5O6P/h14H,11H2/q-2

InChI_3D 1S/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,16,20,21,17,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNOOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;s7;;;s9d16s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;/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;4.5914,-4.282,0;.0857,-4.3083,0;-1.0985,-5.0814,0;-.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;5.0481,-4.4857,0;

Duplicates CHEMBL104479_m2_t1;CHEMBL423139_m2_t1;CHEMBL1179918_t1;CHEMBL1185607_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.sdf

Formula	C₁₀H₁₂N₅O₆P
MW	329.21
InChIKey	HJZVJSUNSQOECX-UHDKTGIZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.62
logP	-1.0634
PSA	186.39
MR	74.163
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.72969
PM7_Total_Energy_ev	-4269.6337
PM7_Electronic_Energy_ev	-29611.04625
PM7_Dipole_Debye	13.45355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.455
PM7_LUMO_Energy_ev	5.326
PM7_COSMO_Area_square_ang	275.01
PM7_COSMO_Volue_cubic_ang	320.91
PM7_Electron_Affinity_ev	-5.326
PM7_Ionization_Energy_ev	0.455
PM7_Energy_Gap_ev	5.781
PM7_Global_Hardness_ev	2.8905
PM7_Global_Softness_ev	0.3459609064175748
PM7_Chemical_Potential_ev	2.4355
PM7_Electronigativity_ev	-2.4355
PM7_Back_Donation_Energy_ev	-0.722625
PM7_Electrophilicity_ev	1.0260612783255492
OPENEYE_Name	2-amino-9-[[(2~{R},3~{S},5~{R})-3-hydroxy-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)([O-])[O-])O)nc([nH]c2=O)N
Canonical_SMILES	O[C@H]1C[C@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)P(=O)(O)O
InChI	1/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/fC10H12N5O6P/h14H,11H2/q-2
InChI_3D	1S/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-3-15(8)2-5-4(16)1-6(21-5)22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:6,10,1,7,8,9,2,3,4,5,15,11,12,13,14,19,18,16,20,21,17,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNNOOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;s7;;;s9d16s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;/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;4.5914,-4.282,0;.0857,-4.3083,0;-1.0985,-5.0814,0;-.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;5.0481,-4.4857,0;
Duplicates	CHEMBL104479_m2_t1;CHEMBL423139_m2_t1;CHEMBL1179918_t1;CHEMBL1185607_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104479_m2_t1.sdf