CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105062_p7 (5263)

Formula C₁₁H₁₇N₆O₂

MW 265.29

InChIKey YTKGTZPMDYGDAE-PQIYHUFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -1.3226

PSA 100.36

MR 70.4631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.6624

PM7_Total_Energy_ev -3280.62619

PM7_Electronic_Energy_ev -22298.3814

PM7_Dipole_Debye 13.25628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -4.533

PM7_COSMO_Area_square_ang 292.19

PM7_COSMO_Volue_cubic_ang 314.28

PM7_Electron_Affinity_ev 4.533

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -8.028

PM7_Electronigativity_ev 8.028

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 9.220140772532188

OPENEYE_Name (~{S})-2-(6-aminopurin-9-yl)ethyl-(2-methoxy-2-oxo-ethyl)-methyl-ammonium

SMILES c1nc2c(c(n1)N)ncn2CC[NH+](C)CC(=O)OC

Canonical_SMILES COC(=O)C[N@H+](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)/p+1/fC11H17N6O2/h16H,12H2/q+1

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)/p+1

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:36cCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHH/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;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;3.7038,-4.3705,0;5.018,-6.0465,0;3.0617,-5.6306,0;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;2.7015,-7.3248,0;4.3488,-6.7896,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.5493,-3.895,0;3.8583,-4.8461,0;4.1793,-4.2161,0;5.3895,-6.3811,0;4.6464,-5.7119,0;5.3525,-5.6749,0;2.5861,-5.7851,0;3.5372,-5.4761,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;2.2772,-4.834,0;

Duplicates CHEMBL105062_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.sdf

Formula	C₁₁H₁₇N₆O₂
MW	265.29
InChIKey	YTKGTZPMDYGDAE-PQIYHUFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-1.3226
PSA	100.36
MR	70.4631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.6624
PM7_Total_Energy_ev	-3280.62619
PM7_Electronic_Energy_ev	-22298.3814
PM7_Dipole_Debye	13.25628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-4.533
PM7_COSMO_Area_square_ang	292.19
PM7_COSMO_Volue_cubic_ang	314.28
PM7_Electron_Affinity_ev	4.533
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-8.028
PM7_Electronigativity_ev	8.028
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	9.220140772532188
OPENEYE_Name	(~{S})-2-(6-aminopurin-9-yl)ethyl-(2-methoxy-2-oxo-ethyl)-methyl-ammonium
SMILES	c1nc2c(c(n1)N)ncn2CC[NH+](C)CC(=O)OC
Canonical_SMILES	COC(=O)C[N@H+](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)/p+1/fC11H17N6O2/h16H,12H2/q+1
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)/p+1
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:36cCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHH/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;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.3707,-6.5817,0;3.7038,-4.3705,0;5.018,-6.0465,0;3.0617,-5.6306,0;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;2.7015,-7.3248,0;4.3488,-6.7896,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.5493,-3.895,0;3.8583,-4.8461,0;4.1793,-4.2161,0;5.3895,-6.3811,0;4.6464,-5.7119,0;5.3525,-5.6749,0;2.5861,-5.7851,0;3.5372,-5.4761,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;2.2772,-4.834,0;
Duplicates	CHEMBL105062_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105062_p7.sdf