CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105211_p7 (5405)

Formula C₁₀H₁₄N₆O₂

MW 250.26

InChIKey YARFQLOUFZKTFE-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -0.9722

PSA 123.53

MR 66.0486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.19814

PM7_Total_Energy_ev -3123.47891

PM7_Electronic_Energy_ev -19371.8282

PM7_Dipole_Debye 12.97732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 277.7

PM7_COSMO_Volue_cubic_ang 286.5

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.117008883248731

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

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

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

InChI 1/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/f/h12H,11H2

InChI_3D 1S/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/p+1

AuxInfo 1/1/N:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,17,18/E:(17,18)/F:m/E:m/rA:32nCCCCCCCCCCNNNNNN+OO-HHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s7s10;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;/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;3.0617,-5.6306,0;3.0105,-8.2758,0;4.6578,-7.7407,0;-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;2.5861,-5.7851,0;3.5372,-5.4761,0;

Duplicates CHEMBL105211_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.sdf

Formula	C₁₀H₁₄N₆O₂
MW	250.26
InChIKey	YARFQLOUFZKTFE-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-0.9722
PSA	123.53
MR	66.0486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.19814
PM7_Total_Energy_ev	-3123.47891
PM7_Electronic_Energy_ev	-19371.8282
PM7_Dipole_Debye	12.97732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	277.7
PM7_COSMO_Volue_cubic_ang	286.5
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.117008883248731
OPENEYE_Name	2-[3-(6-aminopurin-9-yl)propylammonio]acetate
SMILES	c1nc2c(c(n1)N)ncn2CCC[NH2+]CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH2+]CCCn1cnc2c1ncnc2N
InChI	1/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/f/h12H,11H2
InChI_3D	1S/C10H14N6O2/c11-9-8-10(14-5-13-9)16(6-15-8)3-1-2-12-4-7(17)18/h5-6,12H,1-4H2,(H,17,18)(H2,11,13,14)/p+1
AuxInfo	1/1/N:8,10,9,7,1,2,6,3,5,4,15,16,12,11,13,14,17,18/E:(17,18)/F:m/E:m/rA:32nCCCCCCCCCCNNNNNN+OO-HHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s7s10;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;/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;3.0617,-5.6306,0;3.0105,-8.2758,0;4.6578,-7.7407,0;-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;2.5861,-5.7851,0;3.5372,-5.4761,0;
Duplicates	CHEMBL105211_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105211_p7.sdf