CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104919 (5114)

Formula C₁₂H₁₇N₅O₂

MW 263.3

InChIKey MPNBGXGUVWYIIB-WYDWNVCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.0248

PSA 106.92

MR 71.6032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00591

PM7_Total_Energy_ev -3225.32714

PM7_Electronic_Energy_ev -21094.86231

PM7_Dipole_Debye 4.2295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 297.95

PM7_COSMO_Volue_cubic_ang 317.01

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.597349407045692

OPENEYE_Name 7-(6-aminopurin-9-yl)heptanoic acid

SMILES c1nc2c(c(n1)N)ncn2CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCn1cnc2c1ncnc2N

InChI 1/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2

InChI_3D 1S/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)

AuxInfo 1/1/N:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,16,18,19/E:(18,19)/F:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,16,19,18/rA:36nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9886,-8.4838,0;3.6796,-7.5327,0;3.3707,-6.5817,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.3194,-9.2269,0;4.9667,-8.6918,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.2041,-7.6872,0;4.1552,-7.3782,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;5.1212,-9.1673,0;

Duplicates CHEMBL104919

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.sdf

Formula	C₁₂H₁₇N₅O₂
MW	263.3
InChIKey	MPNBGXGUVWYIIB-WYDWNVCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.0248
PSA	106.92
MR	71.6032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00591
PM7_Total_Energy_ev	-3225.32714
PM7_Electronic_Energy_ev	-21094.86231
PM7_Dipole_Debye	4.2295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	297.95
PM7_COSMO_Volue_cubic_ang	317.01
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.597349407045692
OPENEYE_Name	7-(6-aminopurin-9-yl)heptanoic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCn1cnc2c1ncnc2N
InChI	1/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2
InChI_3D	1S/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)
AuxInfo	1/1/N:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,16,18,19/E:(18,19)/F:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,16,19,18/rA:36nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.9886,-8.4838,0;3.6796,-7.5327,0;3.3707,-6.5817,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.3194,-9.2269,0;4.9667,-8.6918,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.2041,-7.6872,0;4.1552,-7.3782,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.5861,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;5.1212,-9.1673,0;
Duplicates	CHEMBL104919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104919.sdf