CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190207_t1 (2532384)

Formula C₁₃H₁₄N₅O₄

MW 304.28

InChIKey LAHSRSINRZXCHJ-OHVNNBFZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.3312

PSA 129.97

MR 75.9757

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.18313

PM7_Total_Energy_ev -3898.40369

PM7_Electronic_Energy_ev -25273.0343

PM7_Dipole_Debye 28.88849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.604

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 327.65

PM7_COSMO_Volue_cubic_ang 342.61

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 4.604

PM7_Energy_Gap_ev 4.601

PM7_Global_Hardness_ev 2.3005

PM7_Global_Softness_ev 0.4346881112801565

PM7_Chemical_Potential_ev -2.3035

PM7_Electronigativity_ev 2.3035

PM7_Back_Donation_Energy_ev -0.575125

PM7_Electrophilicity_ev 1.1532519560965007

OPENEYE_Name 5-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]pentanoate

SMILES c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCNC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C13H15N5O4/c19-10(20)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)18-7-3-6-16-18/h3,6-8H,1-2,4-5H2,(H,14,21)(H,19,20)(H,15,17,22)/p-1/fC13H14N5O4/h14,17H/q-1

InChI_3D 1S/C13H15N5O4/c19-10(20)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)18-7-3-6-16-18/h3,6-8H,1-2,4-5H2,(H,14,21)(H,19,20)(H,15,17,22)

AuxInfo 1/1/N:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,17,20,22,19,21/E:(19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;s6s7;s4s7s15;s8s13;d8;d9;d6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0573,-3.5084,0;-.8675,1.5026,0;-5.1892,-5.0072,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;

Duplicates CHEMBL5190207_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.sdf

Formula	C₁₃H₁₄N₅O₄
MW	304.28
InChIKey	LAHSRSINRZXCHJ-OHVNNBFZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.3312
PSA	129.97
MR	75.9757
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.18313
PM7_Total_Energy_ev	-3898.40369
PM7_Electronic_Energy_ev	-25273.0343
PM7_Dipole_Debye	28.88849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.604
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	327.65
PM7_COSMO_Volue_cubic_ang	342.61
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	4.604
PM7_Energy_Gap_ev	4.601
PM7_Global_Hardness_ev	2.3005
PM7_Global_Softness_ev	0.4346881112801565
PM7_Chemical_Potential_ev	-2.3035
PM7_Electronigativity_ev	2.3035
PM7_Back_Donation_Energy_ev	-0.575125
PM7_Electrophilicity_ev	1.1532519560965007
OPENEYE_Name	5-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]pentanoate
SMILES	c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCNC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C13H15N5O4/c19-10(20)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)18-7-3-6-16-18/h3,6-8H,1-2,4-5H2,(H,14,21)(H,19,20)(H,15,17,22)/p-1/fC13H14N5O4/h14,17H/q-1
InChI_3D	1S/C13H15N5O4/c19-10(20)4-1-2-5-14-11(21)9-8-15-13(17-12(9)22)18-7-3-6-16-18/h3,6-8H,1-2,4-5H2,(H,14,21)(H,19,20)(H,15,17,22)
AuxInfo	1/1/N:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,17,20,22,19,21/E:(19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;s6s7;s4s7s15;s8s13;d8;d9;d6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;2.7108,2.4983,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.4599,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0573,-3.5084,0;-.8675,1.5026,0;-5.1892,-5.0072,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5190207_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t1.sdf