CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191520_t0 (2533857)

Formula C₁₃H₁₆N₆O₄

MW 320.31

InChIKey MCRYOJSVYISWHD-BOPYMVTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.5552

PSA 142.26

MR 77.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.32657

PM7_Total_Energy_ev -4108.4735

PM7_Electronic_Energy_ev -28324.69757

PM7_Dipole_Debye 5.78572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 332.42

PM7_COSMO_Volue_cubic_ang 358.37

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.6505

PM7_Electronigativity_ev 5.6505

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 4.018646979232222

OPENEYE_Name 4-hydroxy-~{N}-[5-(hydroxyamino)-5-oxo-pentyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

SMILES c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCNC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C13H16N6O4/c20-10(18-23)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)19-7-3-6-16-19/h3,6-8,23H,1-2,4-5H2,(H,14,21)(H,18,20)(H,15,17,22)/f/h14,18,22H

InChI_3D 1S/C13H16N6O4/c20-10(18-23)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)19-7-3-6-16-19/h3,6-8,23H,1-2,4-5H2,(H,14,21)(H,18,20)(H,15,17,22)

AuxInfo 1/1/N:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,19,17,21,20,22,23/F:m/rA:39nCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;d6s7;s4s7s15;s8s13;s9;d8;d9;s6;s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-5.1892,-5.0072,0;-1.732,-.0024,0;-6.0573,-3.5084,0;.8674,-1.4976,0;-6.0546,-5.5084,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-4.7559,-5.2566,0;1.3004,-1.7476,0;-6.0539,-6.0084,0;

Duplicates CHEMBL5191520_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.sdf

Formula	C₁₃H₁₆N₆O₄
MW	320.31
InChIKey	MCRYOJSVYISWHD-BOPYMVTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.5552
PSA	142.26
MR	77.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.32657
PM7_Total_Energy_ev	-4108.4735
PM7_Electronic_Energy_ev	-28324.69757
PM7_Dipole_Debye	5.78572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	332.42
PM7_COSMO_Volue_cubic_ang	358.37
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.6505
PM7_Electronigativity_ev	5.6505
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	4.018646979232222
OPENEYE_Name	4-hydroxy-~{N}-[5-(hydroxyamino)-5-oxo-pentyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
SMILES	c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCNC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C13H16N6O4/c20-10(18-23)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)19-7-3-6-16-19/h3,6-8,23H,1-2,4-5H2,(H,14,21)(H,18,20)(H,15,17,22)/f/h14,18,22H
InChI_3D	1S/C13H16N6O4/c20-10(18-23)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)19-7-3-6-16-19/h3,6-8,23H,1-2,4-5H2,(H,14,21)(H,18,20)(H,15,17,22)
AuxInfo	1/1/N:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,19,17,21,20,22,23/F:m/rA:39nCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;d6s7;s4s7s15;s8s13;s9;d8;d9;s6;s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-5.1892,-5.0072,0;-1.732,-.0024,0;-6.0573,-3.5084,0;.8674,-1.4976,0;-6.0546,-5.5084,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-4.7559,-5.2566,0;1.3004,-1.7476,0;-6.0539,-6.0084,0;
Duplicates	CHEMBL5191520_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191520_t0.sdf