CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105033 (5239)

Formula C₁₂H₁₈N₆O₂

MW 278.31

InChIKey NRYQIKSVWYKGPO-IHUULYKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.8365

PSA 118.95

MR 73.5626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.00929

PM7_Total_Energy_ev -3423.41334

PM7_Electronic_Energy_ev -22911.77842

PM7_Dipole_Debye 4.98566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 312.69

PM7_COSMO_Volue_cubic_ang 333.58

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.648521051407304

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

SMILES c1nc2c(c(n1)N)ncn2CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCn1cnc2c1ncnc2N

InChI 1/C12H18N6O2/c13-11-10-12(15-7-14-11)18(8-16-10)6-4-2-1-3-5-9(19)17-20/h7-8,20H,1-6H2,(H,17,19)(H2,13,14,15)/f/h17H,13H2

InChI_3D 1S/C12H18N6O2/c13-11-10-12(15-7-14-11)18(8-16-10)6-4-2-1-3-5-9(19)17-20/h7-8,20H,1-6H2,(H,17,19)(H2,13,14,15)

AuxInfo 1/1/N:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,18,16,19,20/F:m/rA:38nCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5;s6;d6;s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s20;/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;4.9667,-8.6918,0;3.3194,-9.2269,0;5.2757,-9.6428,0;-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;5.3013,-8.3202,0;5.7648,-9.7468,0;

Duplicates CHEMBL105033

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.sdf

Formula	C₁₂H₁₈N₆O₂
MW	278.31
InChIKey	NRYQIKSVWYKGPO-IHUULYKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.8365
PSA	118.95
MR	73.5626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.00929
PM7_Total_Energy_ev	-3423.41334
PM7_Electronic_Energy_ev	-22911.77842
PM7_Dipole_Debye	4.98566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	312.69
PM7_COSMO_Volue_cubic_ang	333.58
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.648521051407304
OPENEYE_Name	7-(6-aminopurin-9-yl)heptanehydroxamic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCn1cnc2c1ncnc2N
InChI	1/C12H18N6O2/c13-11-10-12(15-7-14-11)18(8-16-10)6-4-2-1-3-5-9(19)17-20/h7-8,20H,1-6H2,(H,17,19)(H2,13,14,15)/f/h17H,13H2
InChI_3D	1S/C12H18N6O2/c13-11-10-12(15-7-14-11)18(8-16-10)6-4-2-1-3-5-9(19)17-20/h7-8,20H,1-6H2,(H,17,19)(H2,13,14,15)
AuxInfo	1/1/N:9,10,8,11,7,12,1,2,6,3,5,4,17,14,13,15,18,16,19,20/F:m/rA:38nCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s10;s11;d1s4;s1d5;d2s3;s2s4s12;s5;s6;d6;s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s20;/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;4.9667,-8.6918,0;3.3194,-9.2269,0;5.2757,-9.6428,0;-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;5.3013,-8.3202,0;5.7648,-9.7468,0;
Duplicates	CHEMBL105033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105033.sdf