CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190265 (2532452)

Formula C₁₇H₁₇N₅O₂

MW 323.35

InChIKey HJJBPUSBWLFCBD-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.1517

PSA 92.67

MR 90.9329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.90957

PM7_Total_Energy_ev -3838.11455

PM7_Electronic_Energy_ev -29067.74651

PM7_Dipole_Debye 4.4343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 338.47

PM7_COSMO_Volue_cubic_ang 382.33

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.4328270160802803

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1)C

InChI 1/C17H17N5O2/c1-3-13-10-15(23)20-17(18-13)22-14(9-11(2)21-22)19-16(24)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,24)(H,18,20,23)/f/h19-20H

InChI_3D 1S/C17H17N5O2/c1-3-13-10-15(23)20-17(18-13)22-14(9-11(2)21-22)19-16(24)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,24)(H,18,20,23)

AuxInfo 1/1/N:16,15,17,1,2,3,4,5,6,10,8,7,11,9,12,14,13,19,22,21,18,20,23,24/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;d10;s10;;s7;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s6;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:-.0517,6.1673,0;-.2651,5.1903,0;.8993,6.4766,0;.4801,4.5157,0;1.6445,5.802,0;3.6908,2.705,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.4223,6.5029,0;-.7412,5.0378,0;1.0039,6.9655,0;.3734,4.0272,0;2.12,5.9566,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5190265

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.sdf

Formula	C₁₇H₁₇N₅O₂
MW	323.35
InChIKey	HJJBPUSBWLFCBD-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.1517
PSA	92.67
MR	90.9329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.90957
PM7_Total_Energy_ev	-3838.11455
PM7_Electronic_Energy_ev	-29067.74651
PM7_Dipole_Debye	4.4343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	338.47
PM7_COSMO_Volue_cubic_ang	382.33
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.4328270160802803
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1)C
InChI	1/C17H17N5O2/c1-3-13-10-15(23)20-17(18-13)22-14(9-11(2)21-22)19-16(24)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,24)(H,18,20,23)/f/h19-20H
InChI_3D	1S/C17H17N5O2/c1-3-13-10-15(23)20-17(18-13)22-14(9-11(2)21-22)19-16(24)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,19,24)(H,18,20,23)
AuxInfo	1/1/N:16,15,17,1,2,3,4,5,6,10,8,7,11,9,12,14,13,19,22,21,18,20,23,24/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;d10;s10;;s7;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s6;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:-.0517,6.1673,0;-.2651,5.1903,0;.8993,6.4766,0;.4801,4.5157,0;1.6445,5.802,0;3.6908,2.705,0;1.4387,4.8181,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.4223,6.5029,0;-.7412,5.0378,0;1.0039,6.9655,0;.3734,4.0272,0;2.12,5.9566,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5190265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190265.sdf