CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105760_p0 (5987)

Formula C₁₁H₁₆N₆O₂

MW 264.29

InChIKey WHKFXHWNGFEEKH-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.5333

PSA 107.95

MR 69.1111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.13755

PM7_Total_Energy_ev -3274.11717

PM7_Electronic_Energy_ev -20740.32284

PM7_Dipole_Debye 4.25644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 300.47

PM7_COSMO_Volue_cubic_ang 307.94

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.6054069551058388

OPENEYE_Name methyl 2-[3-(6-aminopurin-9-yl)propylamino]acetate

SMILES c1nc2c(c(n1)N)ncn2CCCNCC(=O)OC

Canonical_SMILES COC(=O)CNCCCn1cnc2c1ncnc2N

InChI 1/C11H16N6O2/c1-19-8(18)5-13-3-2-4-17-7-16-9-10(12)14-6-15-11(9)17/h6-7,13H,2-5H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H16N6O2/c1-19-8(18)5-13-3-2-4-17-7-16-9-10(12)14-6-15-11(9)17/h6-7,13H,2-5H2,1H3,(H2,12,14,15)

AuxInfo 1/1/N:7,9,11,10,8,1,2,6,3,5,4,16,17,13,12,14,15,18,19/F:m/rA:35nCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;s9;d1s4;s1d5;d2s3;s2s4s10;s5;s8s11;d6;s6s7;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7233,-7.1168,0;1.3632,-8.811,0;2.3925,-6.3737,0;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;3.0617,-5.6306,0;.7452,-6.9089,0;2.0323,-8.0679,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7347,-9.1456,0;.9916,-8.4764,0;1.0286,-9.1826,0;2.021,-6.0391,0;2.7641,-6.7083,0;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;3.5508,-5.7346,0;

Duplicates CHEMBL105760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.sdf

Formula	C₁₁H₁₆N₆O₂
MW	264.29
InChIKey	WHKFXHWNGFEEKH-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.5333
PSA	107.95
MR	69.1111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.13755
PM7_Total_Energy_ev	-3274.11717
PM7_Electronic_Energy_ev	-20740.32284
PM7_Dipole_Debye	4.25644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	300.47
PM7_COSMO_Volue_cubic_ang	307.94
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.6054069551058388
OPENEYE_Name	methyl 2-[3-(6-aminopurin-9-yl)propylamino]acetate
SMILES	c1nc2c(c(n1)N)ncn2CCCNCC(=O)OC
Canonical_SMILES	COC(=O)CNCCCn1cnc2c1ncnc2N
InChI	1/C11H16N6O2/c1-19-8(18)5-13-3-2-4-17-7-16-9-10(12)14-6-15-11(9)17/h6-7,13H,2-5H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H16N6O2/c1-19-8(18)5-13-3-2-4-17-7-16-9-10(12)14-6-15-11(9)17/h6-7,13H,2-5H2,1H3,(H2,12,14,15)
AuxInfo	1/1/N:7,9,11,10,8,1,2,6,3,5,4,16,17,13,12,14,15,18,19/F:m/rA:35nCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;;s9;s9;d1s4;s1d5;d2s3;s2s4s10;s5;s8s11;d6;s6s7;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7233,-7.1168,0;1.3632,-8.811,0;2.3925,-6.3737,0;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;3.0617,-5.6306,0;.7452,-6.9089,0;2.0323,-8.0679,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7347,-9.1456,0;.9916,-8.4764,0;1.0286,-9.1826,0;2.021,-6.0391,0;2.7641,-6.7083,0;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;3.5508,-5.7346,0;
Duplicates	CHEMBL105760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p0.sdf