CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104932_m2_t1 (5127)

Formula C₁₁H₁₄N₅O₆P

MW 343.24

InChIKey KJFDYMCGYRLCCL-IPGSKDCVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.87

logP -0.4093

PSA 175.39

MR 78.8932

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.53169

PM7_Total_Energy_ev -4419.00855

PM7_Electronic_Energy_ev -30672.31996

PM7_Dipole_Debye 30.25459

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.133

PM7_LUMO_Energy_ev 4.279

PM7_COSMO_Area_square_ang 311.8

PM7_COSMO_Volue_cubic_ang 355.46

PM7_Electron_Affinity_ev -4.279

PM7_Ionization_Energy_ev -0.133

PM7_Energy_Gap_ev 4.146

PM7_Global_Hardness_ev 2.073

PM7_Global_Softness_ev 0.482392667631452

PM7_Chemical_Potential_ev 2.206

PM7_Electronigativity_ev -2.206

PM7_Back_Donation_Energy_ev -0.51825

PM7_Electrophilicity_ev 1.1737665219488664

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

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

Canonical_SMILES CO[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)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)/p-2/fC11H14N5O6P/h15H,12H2/q-2

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:m/E:m/rA:37cCCCCCCCCCCCNNNNNOOOO-O-OPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;s4s5;s1s3s11;s5;;s8s9;d4;;;s7s10;s9d17s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s16;s16;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL104932_m2_t1;CHEMBL1179927_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.sdf

Formula	C₁₁H₁₄N₅O₆P
MW	343.24
InChIKey	KJFDYMCGYRLCCL-IPGSKDCVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.87
logP	-0.4093
PSA	175.39
MR	78.8932
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.53169
PM7_Total_Energy_ev	-4419.00855
PM7_Electronic_Energy_ev	-30672.31996
PM7_Dipole_Debye	30.25459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.133
PM7_LUMO_Energy_ev	4.279
PM7_COSMO_Area_square_ang	311.8
PM7_COSMO_Volue_cubic_ang	355.46
PM7_Electron_Affinity_ev	-4.279
PM7_Ionization_Energy_ev	-0.133
PM7_Energy_Gap_ev	4.146
PM7_Global_Hardness_ev	2.073
PM7_Global_Softness_ev	0.482392667631452
PM7_Chemical_Potential_ev	2.206
PM7_Electronigativity_ev	-2.206
PM7_Back_Donation_Energy_ev	-0.51825
PM7_Electrophilicity_ev	1.1737665219488664
OPENEYE_Name	2-amino-9-[[(2~{R},3~{S},5~{S})-3-methoxy-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC3C(CC(O3)P(=O)([O-])[O-])OC)nc([nH]c2=O)N
Canonical_SMILES	CO[C@H]1C[C@@H](O[C@@H]1Cn1cnc2c1nc(N)[nH]c2=O)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)/p-2/fC11H14N5O6P/h15H,12H2/q-2
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:m/E:m/rA:37cCCCCCCCCCCCNNNNNOOOO-O-OPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;s4s5;s1s3s11;s5;;s8s9;d4;;;s7s10;s9d17s20s21;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s16;s16;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL104932_m2_t1;CHEMBL1179927_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104932_m2_t1.sdf