CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104932_m2_t0 (5126)

Formula C₁₁H₁₆N₅O₆P

MW 345.25

InChIKey KJFDYMCGYRLCCL-MJWWUDHCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.11

logP 0.003

PSA 175.65

MR 78.0905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.10861

PM7_Total_Energy_ev -4446.4778

PM7_Electronic_Energy_ev -31913.77791

PM7_Dipole_Debye 5.61872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 306.94

PM7_COSMO_Volue_cubic_ang 365.15

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.521849272044147

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

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

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

InChI 1/C11H16N5O6P/c1-21-5-2-7(23(18,19)20)22-6(5)3-16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/f/h17-19H,12H2

InChI_3D 1S/C11H16N5O6P/c1-21-5-2-7(23(18,19)20)22-6(5)3-16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/t5-,6+,7-/m0/s1

AuxInfo 1/1/N:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,17,20,21,22,18,23/E:(18,19,20)/F:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,20,21,17,22,18,23/E:(18,19)/rA:39cCCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;d4s5;s1s3s11;s5;;s8s9;s4;;;s7s10;s9d17s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.7608,-5.647,0;2.7815,-5.4377,0;2.6755,-4.4417,0;4.2595,-4.7803,0;.7815,-5.4387,0;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;6.1752,-4.1538,0;3.5935,-4.0338,0;0,1,0;4.6923,-2.8117,0;6.1048,-2.7413,0;1.7815,-5.4382,0;5.4338,-3.4828,0;2.9178,-1.0115,0;3.6062,-6.1225,0;4.2177,-5.8501,0;2.729,-5.9349,0;2.1865,-4.546,0;4.6639,-5.0744,0;.7812,-4.9387,0;.7817,-5.9387,0;.2815,-5.4389,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;4.7975,-2.3229,0;6.5936,-2.8465,0;

Duplicates CHEMBL104932_m2_t0;CHEMBL1179927_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.sdf

Formula	C₁₁H₁₆N₅O₆P
MW	345.25
InChIKey	KJFDYMCGYRLCCL-MJWWUDHCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.11
logP	0.003
PSA	175.65
MR	78.0905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.10861
PM7_Total_Energy_ev	-4446.4778
PM7_Electronic_Energy_ev	-31913.77791
PM7_Dipole_Debye	5.61872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	306.94
PM7_COSMO_Volue_cubic_ang	365.15
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.521849272044147
OPENEYE_Name	[(2~{S},4~{S},5~{R})-5-[(2-amino-6-hydroxy-purin-9-yl)methyl]-4-methoxy-tetrahydrofuran-2-yl]phosphonic acid
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)(O)O)OC)nc(nc2O)N
Canonical_SMILES	CO[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)nc2O)P(=O)(O)O
InChI	1/C11H16N5O6P/c1-21-5-2-7(23(18,19)20)22-6(5)3-16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/f/h17-19H,12H2
InChI_3D	1S/C11H16N5O6P/c1-21-5-2-7(23(18,19)20)22-6(5)3-16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/t5-,6+,7-/m0/s1
AuxInfo	1/1/N:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,17,20,21,22,18,23/E:(18,19,20)/F:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,20,21,17,22,18,23/E:(18,19)/rA:39cCCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;d4s5;s1s3s11;s5;;s8s9;s4;;;s7s10;s9d17s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.7608,-5.647,0;2.7815,-5.4377,0;2.6755,-4.4417,0;4.2595,-4.7803,0;.7815,-5.4387,0;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;6.1752,-4.1538,0;3.5935,-4.0338,0;0,1,0;4.6923,-2.8117,0;6.1048,-2.7413,0;1.7815,-5.4382,0;5.4338,-3.4828,0;2.9178,-1.0115,0;3.6062,-6.1225,0;4.2177,-5.8501,0;2.729,-5.9349,0;2.1865,-4.546,0;4.6639,-5.0744,0;.7812,-4.9387,0;.7817,-5.9387,0;.2815,-5.4389,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;4.7975,-2.3229,0;6.5936,-2.8465,0;
Duplicates	CHEMBL104932_m2_t0;CHEMBL1179927_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t0.sdf