CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105246_p0 (5442)

Formula C₉H₁₃N₇O₂

MW 251.25

InChIKey KFFNJKBDXIRXSA-HPSSSYMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP -0.1335

PSA 130.98

MR 61.9433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.44514

PM7_Total_Energy_ev -3172.76861

PM7_Electronic_Energy_ev -19418.83858

PM7_Dipole_Debye 3.6675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 273.42

PM7_COSMO_Volue_cubic_ang 280.57

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.845115821017107

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

SMILES c1nc2c(c(n1)N)ncn2CCNCC(=O)NO

Canonical_SMILES ONC(=O)CNCCn1cnc2c1ncnc2N

InChI 1/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/f/h15H,10H2

InChI_3D 1S/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)

AuxInfo 1/1/N:9,8,7,1,2,6,3,5,4,14,16,11,10,12,15,13,17,18/F:m/rA:31nCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s6;s7s9;d6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;2.0835,-5.4226,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7233,-7.1168,0;2.7527,-4.6795,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;2.2124,-7.2208,0;3.2418,-4.7835,0;1.2087,-8.3355,0;

Duplicates CHEMBL105246_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.sdf

Formula	C₉H₁₃N₇O₂
MW	251.25
InChIKey	KFFNJKBDXIRXSA-HPSSSYMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	-0.1335
PSA	130.98
MR	61.9433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.44514
PM7_Total_Energy_ev	-3172.76861
PM7_Electronic_Energy_ev	-19418.83858
PM7_Dipole_Debye	3.6675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	273.42
PM7_COSMO_Volue_cubic_ang	280.57
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.845115821017107
OPENEYE_Name	2-[2-(6-aminopurin-9-yl)ethylamino]ethanehydroxamic acid
SMILES	c1nc2c(c(n1)N)ncn2CCNCC(=O)NO
Canonical_SMILES	ONC(=O)CNCCn1cnc2c1ncnc2N
InChI	1/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)/f/h15H,10H2
InChI_3D	1S/C9H13N7O2/c10-8-7-9(13-4-12-8)16(5-14-7)2-1-11-3-6(17)15-18/h4-5,11,18H,1-3H2,(H,15,17)(H2,10,12,13)
AuxInfo	1/1/N:9,8,7,1,2,6,3,5,4,14,16,11,10,12,15,13,17,18/F:m/rA:31nCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s8;d1s4;s1d5;d2s3;s2s4s8;s5;s6;s7s9;d6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4144,-6.1657,0;2.0835,-5.4226,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.7233,-7.1168,0;2.7527,-4.6795,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.712,-5.088,0;2.4551,-5.7572,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;2.2124,-7.2208,0;3.2418,-4.7835,0;1.2087,-8.3355,0;
Duplicates	CHEMBL105246_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105246_p0.sdf