CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186697 (2528569)

Formula C₁₉H₂₁N₅O₂

MW 351.41

InChIKey NAKFCJWHUXSTSJ-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 3.04

logP 2.389

PSA 92.67

MR 100.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.67114

PM7_Total_Energy_ev -4138.36947

PM7_Electronic_Energy_ev -33862.07476

PM7_Dipole_Debye 4.44914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 358.88

PM7_COSMO_Volue_cubic_ang 430.48

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.3245325147111804

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

SMILES c1cc(cc(c1)CC(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)Cc1cccc(c1)C)C

InChI 1/C19H21N5O2/c1-4-15-11-18(26)22-19(20-15)24-16(9-13(3)23-24)21-17(25)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H,21,25)(H,20,22,26)/f/h21-22H

InChI_3D 1S/C19H21N5O2/c1-4-15-11-18(26)22-19(20-15)24-16(9-13(3)23-24)21-17(25)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H,21,25)(H,20,22,26)

AuxInfo 1/1/N:17,15,16,19,1,2,3,4,5,18,10,6,8,7,11,9,14,12,13,21,24,23,20,22,26,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;;s6;s8;;s7s14;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:6.2403,-3.4579,0;5.4932,-4.1225,0;6.0344,-2.474,0;4.3362,-2.8295,0;4.1898,1.8349,0;4.5421,-3.8133,0;5.0813,-2.1548,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;3.7979,-4.4813,0;4.1023,3.6133,0;.8674,-2.4976,0;4.8764,-1.176,0;.8674,-1.4976,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;-.8675,1.5026,0;5.4167,.4696,0;6.7152,-3.6145,0;5.5956,-4.6119,0;6.408,-2.1417,0;3.8607,-2.6749,0;4.6869,1.7811,0;-.4327,-.2506,0;3.464,-4.1091,0;4.1319,-4.8534,0;3.4258,-4.8152,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;4.387,-1.2785,0;5.3658,-1.0736,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;

Duplicates CHEMBL5186697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.sdf

Formula	C₁₉H₂₁N₅O₂
MW	351.41
InChIKey	NAKFCJWHUXSTSJ-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	3.04
logP	2.389
PSA	92.67
MR	100.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.67114
PM7_Total_Energy_ev	-4138.36947
PM7_Electronic_Energy_ev	-33862.07476
PM7_Dipole_Debye	4.44914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	358.88
PM7_COSMO_Volue_cubic_ang	430.48
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.3245325147111804
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)CC(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)Cc1cccc(c1)C)C
InChI	1/C19H21N5O2/c1-4-15-11-18(26)22-19(20-15)24-16(9-13(3)23-24)21-17(25)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H,21,25)(H,20,22,26)/f/h21-22H
InChI_3D	1S/C19H21N5O2/c1-4-15-11-18(26)22-19(20-15)24-16(9-13(3)23-24)21-17(25)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H,21,25)(H,20,22,26)
AuxInfo	1/1/N:17,15,16,19,1,2,3,4,5,18,10,6,8,7,11,9,14,12,13,21,24,23,20,22,26,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;;s6;s8;;s7s14;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:6.2403,-3.4579,0;5.4932,-4.1225,0;6.0344,-2.474,0;4.3362,-2.8295,0;4.1898,1.8349,0;4.5421,-3.8133,0;5.0813,-2.1548,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;3.7979,-4.4813,0;4.1023,3.6133,0;.8674,-2.4976,0;4.8764,-1.176,0;.8674,-1.4976,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;-.8675,1.5026,0;5.4167,.4696,0;6.7152,-3.6145,0;5.5956,-4.6119,0;6.408,-2.1417,0;3.8607,-2.6749,0;4.6869,1.7811,0;-.4327,-.2506,0;3.464,-4.1091,0;4.1319,-4.8534,0;3.4258,-4.8152,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;4.387,-1.2785,0;5.3658,-1.0736,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;
Duplicates	CHEMBL5186697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186697.sdf