CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105583 (5783)

Formula C₁₁H₁₅N₇O₃

MW 293.28

InChIKey HXRXHOIINKXPSB-PYVXGBHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -0.2655

PSA 139.26

MR 71.8516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.00164

PM7_Total_Energy_ev -3741.03316

PM7_Electronic_Energy_ev -25363.81984

PM7_Dipole_Debye 7.42195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 303.34

PM7_COSMO_Volue_cubic_ang 331.89

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.545206327052803

OPENEYE_Name ~{N}-[2-(6-aminopurin-9-yl)ethyl]-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]acetamide

SMILES c1nc2c(c(n1)N)ncn2CCN(C(=O)C)CC(=O)NO

Canonical_SMILES ONC(=O)CN(C(=O)C)CCn1cnc2c1ncnc2N

InChI 1/C11H15N7O3/c1-7(19)17(4-8(20)16-21)2-3-18-6-15-9-10(12)13-5-14-11(9)18/h5-6,21H,2-4H2,1H3,(H,16,20)(H2,12,13,14)/f/h16H,12H2

InChI_3D 1S/C11H15N7O3/c1-7(19)17(4-8(20)16-21)2-3-18-6-15-9-10(12)13-5-14-11(9)18/h5-6,21H,2-4H2,1H3,(H,16,20)(H2,12,13,14)

AuxInfo 1/1/N:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,18,15,19,20,21/F:m/rA:36nCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s7;s6s9s11;d6;d7;s17;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.7308,-4.8875,0;1.4144,-6.1657,0;4.0398,-5.8385,0;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;4.4,-4.1444,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.5154,-5.6841,0;3.5643,-5.993,0;4.1943,-6.3141,0;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;1.2087,-8.3355,0;

Duplicates CHEMBL105583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.sdf

Formula	C₁₁H₁₅N₇O₃
MW	293.28
InChIKey	HXRXHOIINKXPSB-PYVXGBHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-0.2655
PSA	139.26
MR	71.8516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.00164
PM7_Total_Energy_ev	-3741.03316
PM7_Electronic_Energy_ev	-25363.81984
PM7_Dipole_Debye	7.42195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	303.34
PM7_COSMO_Volue_cubic_ang	331.89
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.545206327052803
OPENEYE_Name	~{N}-[2-(6-aminopurin-9-yl)ethyl]-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]acetamide
SMILES	c1nc2c(c(n1)N)ncn2CCN(C(=O)C)CC(=O)NO
Canonical_SMILES	ONC(=O)CN(C(=O)C)CCn1cnc2c1ncnc2N
InChI	1/C11H15N7O3/c1-7(19)17(4-8(20)16-21)2-3-18-6-15-9-10(12)13-5-14-11(9)18/h5-6,21H,2-4H2,1H3,(H,16,20)(H2,12,13,14)/f/h16H,12H2
InChI_3D	1S/C11H15N7O3/c1-7(19)17(4-8(20)16-21)2-3-18-6-15-9-10(12)13-5-14-11(9)18/h5-6,21H,2-4H2,1H3,(H,16,20)(H2,12,13,14)
AuxInfo	1/1/N:8,11,10,9,1,2,6,7,3,5,4,16,13,12,14,17,18,15,19,20,21/F:m/rA:36nCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s7;s6s9s11;d6;d7;s17;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.7308,-4.8875,0;1.4144,-6.1657,0;4.0398,-5.8385,0;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;4.4,-4.1444,0;.4362,-5.9578,0;1.0542,-7.8599,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.5154,-5.6841,0;3.5643,-5.993,0;4.1943,-6.3141,0;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;1.2087,-8.3355,0;
Duplicates	CHEMBL105583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105583.sdf