CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105760_p7 (5988)

Formula C₁₁H₁₇N₆O₂

MW 265.29

InChIKey WHKFXHWNGFEEKH-FSBYSCJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.8838

PSA 112.53

MR 70.3688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.78241

PM7_Total_Energy_ev -3280.93461

PM7_Electronic_Energy_ev -21209.21758

PM7_Dipole_Debye 14.77228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -4.496

PM7_COSMO_Area_square_ang 301.61

PM7_COSMO_Volue_cubic_ang 310.72

PM7_Electron_Affinity_ev 4.496

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 6.76

PM7_Global_Hardness_ev 3.38

PM7_Global_Softness_ev 0.2958579881656805

PM7_Chemical_Potential_ev -7.876

PM7_Electronigativity_ev 7.876

PM7_Back_Donation_Energy_ev -0.845

PM7_Electrophilicity_ev 9.176239053254438

OPENEYE_Name 3-(6-aminopurin-9-yl)propyl-(2-methoxy-2-oxo-ethyl)ammonium

SMILES c1nc2c(c(n1)N)ncn2CCC[NH2+]CC(=O)OC

Canonical_SMILES COC(=O)C[NH2+]CCCn1cnc2c1ncnc2N

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)/p+1/fC11H17N6O2/h13H,12H2/q+1

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)/p+1

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:36nCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHH/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;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;5.3269,-6.9976,0;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;3.0617,-5.6306,0;3.0105,-8.2758,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;5.6985,-7.3322,0;4.9554,-6.663,0;5.6615,-6.626,0;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;2.5861,-5.7851,0;3.5372,-5.4761,0;

Duplicates CHEMBL105760_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.sdf

Formula	C₁₁H₁₇N₆O₂
MW	265.29
InChIKey	WHKFXHWNGFEEKH-FSBYSCJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.8838
PSA	112.53
MR	70.3688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.78241
PM7_Total_Energy_ev	-3280.93461
PM7_Electronic_Energy_ev	-21209.21758
PM7_Dipole_Debye	14.77228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-4.496
PM7_COSMO_Area_square_ang	301.61
PM7_COSMO_Volue_cubic_ang	310.72
PM7_Electron_Affinity_ev	4.496
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	6.76
PM7_Global_Hardness_ev	3.38
PM7_Global_Softness_ev	0.2958579881656805
PM7_Chemical_Potential_ev	-7.876
PM7_Electronigativity_ev	7.876
PM7_Back_Donation_Energy_ev	-0.845
PM7_Electrophilicity_ev	9.176239053254438
OPENEYE_Name	3-(6-aminopurin-9-yl)propyl-(2-methoxy-2-oxo-ethyl)ammonium
SMILES	c1nc2c(c(n1)N)ncn2CCC[NH2+]CC(=O)OC
Canonical_SMILES	COC(=O)C[NH2+]CCCn1cnc2c1ncnc2N
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)/p+1/fC11H17N6O2/h13H,12H2/q+1
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)/p+1
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:36nCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHH/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;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6796,-7.5327,0;5.3269,-6.9976,0;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;3.0617,-5.6306,0;3.0105,-8.2758,0;4.6578,-7.7407,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;5.6985,-7.3322,0;4.9554,-6.663,0;5.6615,-6.626,0;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;2.5861,-5.7851,0;3.5372,-5.4761,0;
Duplicates	CHEMBL105760_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105760_p7.sdf