CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105178 (5378)

Formula C₁₀H₁₄N₆O₃

MW 266.26

InChIKey IEXUMNLSIREDAK-HTDKUHCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.2927

PSA 128.18

MR 65.0336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.86788

PM7_Total_Energy_ev -3418.24708

PM7_Electronic_Energy_ev -22962.02598

PM7_Dipole_Debye 6.31328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 265.72

PM7_COSMO_Volue_cubic_ang 300.85

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.825019828097214

OPENEYE_Name 2-[3-(6-aminopurin-9-yl)propoxy]ethanehydroxamic acid

SMILES c1nc2c(c(n1)N)ncn2CCCOCC(=O)NO

Canonical_SMILES ONC(=O)COCCCn1cnc2c1ncnc2N

InChI 1/C10H14N6O3/c11-9-8-10(13-5-12-9)16(6-14-8)2-1-3-19-4-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)/f/h15H,11H2

InChI_3D 1S/C10H14N6O3/c11-9-8-10(13-5-12-9)16(6-14-8)2-1-3-19-4-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)

AuxInfo 1/1/N:8,9,10,7,1,2,6,3,5,4,15,12,11,13,16,14,17,18,19/F:m/rA:33nCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;d6;s16;s7s10;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s18;/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;4.6578,-7.7407,0;3.0105,-8.2758,0;4.9667,-8.6918,0;3.0617,-5.6306,0;-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;4.9923,-7.3691,0;5.4558,-8.7957,0;

Duplicates CHEMBL105178

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.sdf

Formula	C₁₀H₁₄N₆O₃
MW	266.26
InChIKey	IEXUMNLSIREDAK-HTDKUHCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.2927
PSA	128.18
MR	65.0336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.86788
PM7_Total_Energy_ev	-3418.24708
PM7_Electronic_Energy_ev	-22962.02598
PM7_Dipole_Debye	6.31328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	265.72
PM7_COSMO_Volue_cubic_ang	300.85
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.825019828097214
OPENEYE_Name	2-[3-(6-aminopurin-9-yl)propoxy]ethanehydroxamic acid
SMILES	c1nc2c(c(n1)N)ncn2CCCOCC(=O)NO
Canonical_SMILES	ONC(=O)COCCCn1cnc2c1ncnc2N
InChI	1/C10H14N6O3/c11-9-8-10(13-5-12-9)16(6-14-8)2-1-3-19-4-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)/f/h15H,11H2
InChI_3D	1S/C10H14N6O3/c11-9-8-10(13-5-12-9)16(6-14-8)2-1-3-19-4-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)
AuxInfo	1/1/N:8,9,10,7,1,2,6,3,5,4,15,12,11,13,16,14,17,18,19/F:m/rA:33nCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;d6;s16;s7s10;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s18;/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;4.6578,-7.7407,0;3.0105,-8.2758,0;4.9667,-8.6918,0;3.0617,-5.6306,0;-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;4.9923,-7.3691,0;5.4558,-8.7957,0;
Duplicates	CHEMBL105178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105178.sdf