CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104969 (5160)

Formula C₁₀H₁₃N₅O₃

MW 251.24

InChIKey FKQCJYCSHIYYNP-ROMNVGSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP 0.481

PSA 116.15

MR 63.0742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.53316

PM7_Total_Energy_ev -3219.85282

PM7_Electronic_Energy_ev -20376.26362

PM7_Dipole_Debye 3.56228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 262.28

PM7_COSMO_Volue_cubic_ang 286.79

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.661983825925064

OPENEYE_Name 2-[3-(6-aminopurin-9-yl)propoxy]acetic acid

SMILES c1nc2c(c(n1)N)ncn2CCCOCC(=O)O

Canonical_SMILES OC(=O)COCCCn1cnc2c1ncnc2N

InChI 1/C10H13N5O3/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-3-18-4-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)/f/h16H,11H2

InChI_3D 1S/C10H13N5O3/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-3-18-4-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)

AuxInfo 1/1/N:8,9,10,7,1,2,6,3,5,4,15,12,11,13,14,16,17,18/E:(16,17)/F:8,9,10,7,1,2,6,3,5,4,15,12,11,13,14,17,16,18/rA:31nCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;s6;s7s10;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0105,-8.2758,0;4.6578,-7.7407,0;3.0617,-5.6306,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;4.8122,-8.2162,0;

Duplicates CHEMBL104969

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.sdf

Formula	C₁₀H₁₃N₅O₃
MW	251.24
InChIKey	FKQCJYCSHIYYNP-ROMNVGSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	0.481
PSA	116.15
MR	63.0742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.53316
PM7_Total_Energy_ev	-3219.85282
PM7_Electronic_Energy_ev	-20376.26362
PM7_Dipole_Debye	3.56228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	262.28
PM7_COSMO_Volue_cubic_ang	286.79
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.661983825925064
OPENEYE_Name	2-[3-(6-aminopurin-9-yl)propoxy]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCOCC(=O)O
Canonical_SMILES	OC(=O)COCCCn1cnc2c1ncnc2N
InChI	1/C10H13N5O3/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-3-18-4-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)/f/h16H,11H2
InChI_3D	1S/C10H13N5O3/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-3-18-4-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)
AuxInfo	1/1/N:8,9,10,7,1,2,6,3,5,4,15,12,11,13,14,16,17,18/E:(16,17)/F:8,9,10,7,1,2,6,3,5,4,15,12,11,13,14,17,16,18/rA:31nCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;s6;s7s10;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;3.3707,-6.5817,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0105,-8.2758,0;4.6578,-7.7407,0;3.0617,-5.6306,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;-.433,1.25,0;.433,1.25,0;4.8122,-8.2162,0;
Duplicates	CHEMBL104969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104969.sdf