CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105062_p0 (5262)

Formula C₁₁H₁₆N₆O₂

MW 264.29

InChIKey YTKGTZPMDYGDAE-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.0945

PSA 99.16

MR 69.2054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.80316

PM7_Total_Energy_ev -3273.7583

PM7_Electronic_Energy_ev -21869.49555

PM7_Dipole_Debye 4.26671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 291.85

PM7_COSMO_Volue_cubic_ang 314.87

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.5218196511627906

OPENEYE_Name methyl 2-[2-(6-aminopurin-9-yl)ethyl-methyl-amino]acetate

SMILES c1nc2c(c(n1)N)ncn2CCN(C)CC(=O)OC

Canonical_SMILES COC(=O)CN(CCn1cnc2c1ncnc2N)C

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

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

AuxInfo 1/1/N:7,8,11,10,9,1,2,6,3,5,4,16,13,12,14,17,15,18,19/F:m/rA:35cCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s7s9s11;d6;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.709,-5.0954,0;2.0835,-5.4226,0;5.0692,-3.4013,0;3.7308,-4.8875,0;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;2.7527,-4.6795,0;5.018,-6.0465,0;5.3782,-4.3523,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.749,-5.7942,0;5.5447,-3.2468,0;4.5936,-3.5557,0;4.9147,-2.9257,0;3.8348,-4.3984,0;3.6269,-5.3765,0;2.6103,-2.6229,0;1.6592,-2.9319,0;1.9682,-3.8829,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL105062_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.sdf

Formula	C₁₁H₁₆N₆O₂
MW	264.29
InChIKey	YTKGTZPMDYGDAE-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.0945
PSA	99.16
MR	69.2054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.80316
PM7_Total_Energy_ev	-3273.7583
PM7_Electronic_Energy_ev	-21869.49555
PM7_Dipole_Debye	4.26671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	291.85
PM7_COSMO_Volue_cubic_ang	314.87
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.5218196511627906
OPENEYE_Name	methyl 2-[2-(6-aminopurin-9-yl)ethyl-methyl-amino]acetate
SMILES	c1nc2c(c(n1)N)ncn2CCN(C)CC(=O)OC
Canonical_SMILES	COC(=O)CN(CCn1cnc2c1ncnc2N)C
InChI	1/C11H16N6O2/c1-16(5-8(18)19-2)3-4-17-7-15-9-10(12)13-6-14-11(9)17/h6-7H,3-5H2,1-2H3,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H16N6O2/c1-16(5-8(18)19-2)3-4-17-7-15-9-10(12)13-6-14-11(9)17/h6-7H,3-5H2,1-2H3,(H2,12,13,14)
AuxInfo	1/1/N:7,8,11,10,9,1,2,6,3,5,4,16,13,12,14,17,15,18,19/F:m/rA:35cCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s7s9s11;d6;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.709,-5.0954,0;2.0835,-5.4226,0;5.0692,-3.4013,0;3.7308,-4.8875,0;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;2.7527,-4.6795,0;5.018,-6.0465,0;5.3782,-4.3523,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.749,-5.7942,0;5.5447,-3.2468,0;4.5936,-3.5557,0;4.9147,-2.9257,0;3.8348,-4.3984,0;3.6269,-5.3765,0;2.6103,-2.6229,0;1.6592,-2.9319,0;1.9682,-3.8829,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL105062_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p0.sdf