CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105963_t1 (6237)

Formula C₁₀H₁₂N₅O₅P

MW 313.21

InChIKey WMVVWDCCZZNNEX-ZCEIMHFCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 -2.48

logP -0.0342

PSA 166.16

MR 73.0012

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.0961

PM7_Total_Energy_ev -3974.01954

PM7_Electronic_Energy_ev -27126.91658

PM7_Dipole_Debye 13.66904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.022

PM7_LUMO_Energy_ev 5.606

PM7_COSMO_Area_square_ang 268.65

PM7_COSMO_Volue_cubic_ang 317.21

PM7_Electron_Affinity_ev -5.606

PM7_Ionization_Energy_ev 0.022

PM7_Energy_Gap_ev 5.628

PM7_Global_Hardness_ev 2.814

PM7_Global_Softness_ev 0.35536602700781805

PM7_Chemical_Potential_ev 2.792

PM7_Electronigativity_ev -2.792

PM7_Back_Donation_Energy_ev -0.7035

PM7_Electrophilicity_ev 1.385085998578536

OPENEYE_Name 2-amino-9-[[(2~{S},5~{S})-5-phosphonatotetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CC3CCC(O3)P(=O)([O-])[O-])nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(cn2)C[C@@H]1CC[C@@H](O1)P(=O)(O)O

InChI 1/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/p-2/fC10H12N5O5P/h14H,11H2/q-2

InChI_3D 1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,16,19,20,17,21/E:(17,18,19)/F:m/E:m/rA:33cCCCCCCCCCCNNNNNOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;;;s9d16s19s20;s1;s6;s6;s7;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;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;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;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;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 CHEMBL105963_t1;CHEMBL118464_t1;CHEMBL119686_t1;CHEMBL332177_t1;CHEMBL1160823_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.sdf

Formula	C₁₀H₁₂N₅O₅P
MW	313.21
InChIKey	WMVVWDCCZZNNEX-ZCEIMHFCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	-2.48
logP	-0.0342
PSA	166.16
MR	73.0012
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.0961
PM7_Total_Energy_ev	-3974.01954
PM7_Electronic_Energy_ev	-27126.91658
PM7_Dipole_Debye	13.66904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.022
PM7_LUMO_Energy_ev	5.606
PM7_COSMO_Area_square_ang	268.65
PM7_COSMO_Volue_cubic_ang	317.21
PM7_Electron_Affinity_ev	-5.606
PM7_Ionization_Energy_ev	0.022
PM7_Energy_Gap_ev	5.628
PM7_Global_Hardness_ev	2.814
PM7_Global_Softness_ev	0.35536602700781805
PM7_Chemical_Potential_ev	2.792
PM7_Electronigativity_ev	-2.792
PM7_Back_Donation_Energy_ev	-0.7035
PM7_Electrophilicity_ev	1.385085998578536
OPENEYE_Name	2-amino-9-[[(2~{S},5~{S})-5-phosphonatotetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC3CCC(O3)P(=O)([O-])[O-])nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(cn2)C[C@@H]1CC[C@@H](O1)P(=O)(O)O
InChI	1/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/p-2/fC10H12N5O5P/h14H,11H2/q-2
InChI_3D	1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,10,1,8,9,2,3,4,5,15,11,12,13,14,18,16,19,20,17,21/E:(17,18,19)/F:m/E:m/rA:33cCCCCCCCCCCNNNNNOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;;;s9d16s19s20;s1;s6;s6;s7;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;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;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;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.7225,-5.9338,0;2.2759,-5.435,0;4.2114,-5.8511,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;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	CHEMBL105963_t1;CHEMBL118464_t1;CHEMBL119686_t1;CHEMBL332177_t1;CHEMBL1160823_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105963_t1.sdf