CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186517 (2528370)

Formula C₁₉H₂₁N₅O₂

MW 351.41

InChIKey LZZNZDUPEBXJFH-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

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 3.31

logP 2.7141

PSA 92.67

MR 100.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.08135

PM7_Total_Energy_ev -4138.18047

PM7_Electronic_Energy_ev -33859.10659

PM7_Dipole_Debye 4.20967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 361.85

PM7_COSMO_Volue_cubic_ang 425.77

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.372622032775033

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

SMILES c1ccc(c(c1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)CC

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1CC)C

InChI 1/C19H21N5O2/c1-4-13-8-6-7-9-15(13)18(26)21-16-10-12(3)23-24(16)19-20-14(5-2)11-17(25)22-19/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)/f/h21-22H

InChI_3D 1S/C19H21N5O2/c1-4-13-8-6-7-9-15(13)18(26)21-16-10-12(3)23-24(16)19-20-14(5-2)11-17(25)22-19/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)

AuxInfo 1/1/N:16,17,15,18,19,2,1,4,3,5,10,8,7,11,6,9,12,14,13,21,24,23,20,22,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;s6;s8;;;s7s16;s11s17;d8;s11d13;s9s13s20;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:.3559,6.9747,0;-.5978,6.6738,0;1.0972,6.3035,0;-.8123,5.6918,0;3.6908,2.705,0;.8827,5.3215,0;-.0732,5.0106,0;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;-1.4236,3.5144,0;.8674,-2.4976,0;-.4467,3.3009,0;.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;.4626,7.4632,0;-.967,7.011,0;1.5734,6.456,0;-1.2892,5.5413,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;-1.5303,3.0259,0;-1.3169,4.0028,0;-1.9121,3.6211,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;.0418,3.1942,0;-.5534,2.8124,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5186517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.sdf

Formula	C₁₉H₂₁N₅O₂
MW	351.41
InChIKey	LZZNZDUPEBXJFH-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
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	3.31
logP	2.7141
PSA	92.67
MR	100.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.08135
PM7_Total_Energy_ev	-4138.18047
PM7_Electronic_Energy_ev	-33859.10659
PM7_Dipole_Debye	4.20967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	361.85
PM7_COSMO_Volue_cubic_ang	425.77
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.372622032775033
OPENEYE_Name	2-ethyl-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)CC
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1CC)C
InChI	1/C19H21N5O2/c1-4-13-8-6-7-9-15(13)18(26)21-16-10-12(3)23-24(16)19-20-14(5-2)11-17(25)22-19/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)/f/h21-22H
InChI_3D	1S/C19H21N5O2/c1-4-13-8-6-7-9-15(13)18(26)21-16-10-12(3)23-24(16)19-20-14(5-2)11-17(25)22-19/h6-11H,4-5H2,1-3H3,(H,21,26)(H,20,22,25)
AuxInfo	1/1/N:16,17,15,18,19,2,1,4,3,5,10,8,7,11,6,9,12,14,13,21,24,23,20,22,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;s6;s8;;;s7s16;s11s17;d8;s11d13;s9s13s20;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:.3559,6.9747,0;-.5978,6.6738,0;1.0972,6.3035,0;-.8123,5.6918,0;3.6908,2.705,0;.8827,5.3215,0;-.0732,5.0106,0;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;-1.4236,3.5144,0;.8674,-2.4976,0;-.4467,3.3009,0;.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;.4626,7.4632,0;-.967,7.011,0;1.5734,6.456,0;-1.2892,5.5413,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;-1.5303,3.0259,0;-1.3169,4.0028,0;-1.9121,3.6211,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;.0418,3.1942,0;-.5534,2.8124,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5186517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186517.sdf