CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112398 (13590)

Formula C₈H₉N₅O₃

MW 223.19

InChIKey UHOFECKRSHSYNE-YHOXDXQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP -0.5648

PSA 127.15

MR 53.537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.50143

PM7_Total_Energy_ev -2920.44567

PM7_Electronic_Energy_ev -17334.42848

PM7_Dipole_Debye 1.92562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 220.79

PM7_COSMO_Volue_cubic_ang 239.63

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.656421224109844

OPENEYE_Name (2~{S})-3-(6-aminopurin-9-yl)-2-hydroxy-propanoic acid

SMILES c1nc2c(c(n1)N)ncn2CC(C(=O)O)O

Canonical_SMILES OC(=O)[C@H](Cn1cnc2c1ncnc2N)O

InChI 1/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/f/h15H,9H2

InChI_3D 1S/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/t4-/m0/s1

AuxInfo 1/1/N:7,1,2,8,3,5,4,6,13,10,9,11,12,16,14,15/E:(15,16)/F:7,1,2,8,3,5,4,6,13,10,9,11,12,16,15,14/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;;d3;s3;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;d6;s6;s8;s1;s2;s7;s7;s8;s13;s13;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0835,-5.4226,0;3.7308,-4.8875,0;1.4927,-4.0374,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;3.8853,-5.363,0;1.3887,-4.5265,0;

Duplicates CHEMBL112398;CHEMBL1599083

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.sdf

Formula	C₈H₉N₅O₃
MW	223.19
InChIKey	UHOFECKRSHSYNE-YHOXDXQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	-0.5648
PSA	127.15
MR	53.537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.50143
PM7_Total_Energy_ev	-2920.44567
PM7_Electronic_Energy_ev	-17334.42848
PM7_Dipole_Debye	1.92562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	220.79
PM7_COSMO_Volue_cubic_ang	239.63
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.656421224109844
OPENEYE_Name	(2~{S})-3-(6-aminopurin-9-yl)-2-hydroxy-propanoic acid
SMILES	c1nc2c(c(n1)N)ncn2CC(C(=O)O)O
Canonical_SMILES	OC(=O)[C@H](Cn1cnc2c1ncnc2N)O
InChI	1/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/f/h15H,9H2
InChI_3D	1S/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/t4-/m0/s1
AuxInfo	1/1/N:7,1,2,8,3,5,4,6,13,10,9,11,12,16,14,15/E:(15,16)/F:7,1,2,8,3,5,4,6,13,10,9,11,12,16,15,14/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:;;d3;s3;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;d6;s6;s8;s1;s2;s7;s7;s8;s13;s13;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.0835,-5.4226,0;3.7308,-4.8875,0;1.4927,-4.0374,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;3.8853,-5.363,0;1.3887,-4.5265,0;
Duplicates	CHEMBL112398;CHEMBL1599083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112398.sdf