CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194109 (2536684)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey RDCWDIGHSNQTQV-ZQWNFEKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.3163

PSA 132.09

MR 81.6506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.86766

PM7_Total_Energy_ev -3935.21356

PM7_Electronic_Energy_ev -28064.69263

PM7_Dipole_Debye 3.10744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 332.4

PM7_COSMO_Volue_cubic_ang 359.56

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.3523145264641805

OPENEYE_Name 5-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentanehydroxamic acid

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C14H16N6O3/c15-14-17-12(10-4-3-7-23-10)9-8-16-20(13(9)18-14)6-2-1-5-11(21)19-22/h3-4,7-8,22H,1-2,5-6H2,(H,19,21)(H2,15,17,18)/f/h19H,15H2

InChI_3D 1S/C14H16N6O3/c15-14-17-12(10-4-3-7-23-10)9-8-16-20(13(9)18-14)6-2-1-5-11(21)19-22/h3-4,7-8,22H,1-2,5-6H2,(H,19,21)(H2,15,17,18)

AuxInfo 1/1/N:12,13,1,2,11,14,4,3,5,7,10,6,8,9,19,15,16,17,20,18,21,23,22/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d5;d2s6;s5;;;s10;s11;s12;s13;d3;s6d9;d8s9;s8s14s15;s9;s10;d10;s4s7;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s23;/rC:-.5015,2.5424,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;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;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3488,-6.7896,0;2.7015,-7.3248,0;.8121,1.5913,0;4.6578,-7.7407,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;2.5862,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2283,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.6834,-6.4181,0;5.1468,-7.8447,0;

Duplicates CHEMBL5194109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	RDCWDIGHSNQTQV-ZQWNFEKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.3163
PSA	132.09
MR	81.6506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.86766
PM7_Total_Energy_ev	-3935.21356
PM7_Electronic_Energy_ev	-28064.69263
PM7_Dipole_Debye	3.10744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	332.4
PM7_COSMO_Volue_cubic_ang	359.56
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.3523145264641805
OPENEYE_Name	5-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentanehydroxamic acid
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C14H16N6O3/c15-14-17-12(10-4-3-7-23-10)9-8-16-20(13(9)18-14)6-2-1-5-11(21)19-22/h3-4,7-8,22H,1-2,5-6H2,(H,19,21)(H2,15,17,18)/f/h19H,15H2
InChI_3D	1S/C14H16N6O3/c15-14-17-12(10-4-3-7-23-10)9-8-16-20(13(9)18-14)6-2-1-5-11(21)19-22/h3-4,7-8,22H,1-2,5-6H2,(H,19,21)(H2,15,17,18)
AuxInfo	1/1/N:12,13,1,2,11,14,4,3,5,7,10,6,8,9,19,15,16,17,20,18,21,23,22/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d5;d2s6;s5;;;s10;s11;s12;s13;d3;s6d9;d8s9;s8s14s15;s9;s10;d10;s4s7;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s23;/rC:-.5015,2.5424,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;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;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.3488,-6.7896,0;2.7015,-7.3248,0;.8121,1.5913,0;4.6578,-7.7407,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;2.5862,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2283,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.6834,-6.4181,0;5.1468,-7.8447,0;
Duplicates	CHEMBL5194109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194109.sdf