CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190207_t0 (2532383)

Formula C₁₃H₁₅N₅O₄

MW 305.29

InChIKey LAHSRSINRZXCHJ-SELILEKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.7435

PSA 130.23

MR 75.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.3616

PM7_Total_Energy_ev -3910.34545

PM7_Electronic_Energy_ev -25801.70342

PM7_Dipole_Debye 2.44604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 327.57

PM7_COSMO_Volue_cubic_ang 348.36

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 4.016172634574342

OPENEYE_Name 5-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]pentanoic acid

SMILES c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCNC(=O)c1cnc(nc1O)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)/f/h14,19,22H

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:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,17,22,20,19,21/rA:37nCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;d6s7;s4s7s15;s8s13;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s22;/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;-1.732,-.0024,0;-6.0573,-3.5084,0;.8674,-1.4976,0;-5.1892,-5.0072,0;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;1.3004,-1.7476,0;-5.6219,-5.2578,0;

Duplicates CHEMBL5190207_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.sdf

Formula	C₁₃H₁₅N₅O₄
MW	305.29
InChIKey	LAHSRSINRZXCHJ-SELILEKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.7435
PSA	130.23
MR	75.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.3616
PM7_Total_Energy_ev	-3910.34545
PM7_Electronic_Energy_ev	-25801.70342
PM7_Dipole_Debye	2.44604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	327.57
PM7_COSMO_Volue_cubic_ang	348.36
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	4.016172634574342
OPENEYE_Name	5-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILES	c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCNC(=O)c1cnc(nc1O)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)/f/h14,19,22H
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:11,12,1,10,13,2,4,3,5,9,8,6,7,18,14,15,16,17,22,20,19,21/rA:37nCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s12;s3d7;d2;d6s7;s4s7s15;s8s13;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s22;/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;-1.732,-.0024,0;-6.0573,-3.5084,0;.8674,-1.4976,0;-5.1892,-5.0072,0;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;1.3004,-1.7476,0;-5.6219,-5.2578,0;
Duplicates	CHEMBL5190207_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190207_t0.sdf