CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199481_t1 (2542452)

Formula C₁₃H₁₅N₅O₄

MW 305.29

InChIKey IZGOASWKLPXNEB-OENXLSQZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.0295

PSA 118.97

MR 75.4889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.1581

PM7_Total_Energy_ev -3909.93869

PM7_Electronic_Energy_ev -26177.567

PM7_Dipole_Debye 4.73642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 323.03

PM7_COSMO_Volue_cubic_ang 346.05

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.7915

PM7_Electronigativity_ev 5.7915

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 4.096918559912056

OPENEYE_Name methyl 4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]butanoate

SMILES c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCC(=O)OC

Canonical_SMILES COC(=O)CCCNC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C13H15N5O4/c1-22-10(19)4-2-5-14-11(20)9-8-15-13(17-12(9)21)18-7-3-6-16-18/h3,6-8H,2,4-5H2,1H3,(H,14,20)(H,15,17,21)/f/h14,17H

InChI_3D 1S/C13H15N5O4/c1-22-10(19)4-2-5-14-11(20)9-8-15-13(17-12(9)21)18-7-3-6-16-18/h3,6-8H,2,4-5H2,1H3,(H,14,20)(H,15,17,21)

AuxInfo 1/1/N:10,12,1,11,13,2,4,3,5,9,8,6,7,18,14,15,16,17,20,19,21,22/F:m/rA:37nCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;;s9;s11;s12;s3d7;d2;s6s7;s4s7s15;s8s13;d8;d9;d6;s9s10;s1;s2;s3;s4;s10;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;-4.3253,-3.506,0;-5.1892,-5.0072,0;-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;-5.192,-3.0072,0;-.8675,1.5026,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;2.3402,2.8338,0;-4.9386,-5.4398,0;-5.4398,-4.5745,0;-5.6219,-5.2578,0;-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 CHEMBL5199481_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.sdf

Formula	C₁₃H₁₅N₅O₄
MW	305.29
InChIKey	IZGOASWKLPXNEB-OENXLSQZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.0295
PSA	118.97
MR	75.4889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.1581
PM7_Total_Energy_ev	-3909.93869
PM7_Electronic_Energy_ev	-26177.567
PM7_Dipole_Debye	4.73642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	323.03
PM7_COSMO_Volue_cubic_ang	346.05
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.7915
PM7_Electronigativity_ev	5.7915
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	4.096918559912056
OPENEYE_Name	methyl 4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]butanoate
SMILES	c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCNC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C13H15N5O4/c1-22-10(19)4-2-5-14-11(20)9-8-15-13(17-12(9)21)18-7-3-6-16-18/h3,6-8H,2,4-5H2,1H3,(H,14,20)(H,15,17,21)/f/h14,17H
InChI_3D	1S/C13H15N5O4/c1-22-10(19)4-2-5-14-11(20)9-8-15-13(17-12(9)21)18-7-3-6-16-18/h3,6-8H,2,4-5H2,1H3,(H,14,20)(H,15,17,21)
AuxInfo	1/1/N:10,12,1,11,13,2,4,3,5,9,8,6,7,18,14,15,16,17,20,19,21,22/F:m/rA:37nCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;;s9;s11;s12;s3d7;d2;s6s7;s4s7s15;s8s13;d8;d9;d6;s9s10;s1;s2;s3;s4;s10;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;-4.3253,-3.506,0;-5.1892,-5.0072,0;-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;-5.192,-3.0072,0;-.8675,1.5026,0;-4.3239,-4.506,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;2.3402,2.8338,0;-4.9386,-5.4398,0;-5.4398,-4.5745,0;-5.6219,-5.2578,0;-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	CHEMBL5199481_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199481_t1.sdf