CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187824 (2529759)

Formula C₁₇H₁₆FN₅O₂

MW 341.35

InChIKey ZMIPRHNWOMKZFW-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

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 2.79

logP 2.2908

PSA 92.67

MR 90.8909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.13252

PM7_Total_Energy_ev -4289.89117

PM7_Electronic_Energy_ev -32129.20883

PM7_Dipole_Debye 5.89619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 337.38

PM7_COSMO_Volue_cubic_ang 382.89

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 3.4503040969593357

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

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

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1F)C

InChI 1/C17H16FN5O2/c1-3-11-9-15(24)21-17(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)18/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)/f/h20-21H

InChI_3D 1S/C17H16FN5O2/c1-3-11-9-15(24)21-17(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)18/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)

AuxInfo 1/1/N:16,15,17,1,2,3,4,5,10,8,11,6,7,9,12,14,13,25,19,22,21,18,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;s6;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:.9119,6.4713,0;-.0418,6.1704,0;1.6533,5.8001,0;-.2563,5.1884,0;3.6908,2.705,0;1.4387,4.8181,0;.4828,4.5073,0;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;.2694,3.5303,0;1.0186,6.9598,0;-.411,6.5076,0;2.1294,5.9527,0;-.7331,5.038,0;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 CHEMBL5187824

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.sdf

Formula	C₁₇H₁₆FN₅O₂
MW	341.35
InChIKey	ZMIPRHNWOMKZFW-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
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	2.79
logP	2.2908
PSA	92.67
MR	90.8909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.13252
PM7_Total_Energy_ev	-4289.89117
PM7_Electronic_Energy_ev	-32129.20883
PM7_Dipole_Debye	5.89619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	337.38
PM7_COSMO_Volue_cubic_ang	382.89
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	3.4503040969593357
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-fluoro-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)F
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccccc1F)C
InChI	1/C17H16FN5O2/c1-3-11-9-15(24)21-17(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)18/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)/f/h20-21H
InChI_3D	1S/C17H16FN5O2/c1-3-11-9-15(24)21-17(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)18/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)
AuxInfo	1/1/N:16,15,17,1,2,3,4,5,10,8,11,6,7,9,12,14,13,25,19,22,21,18,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;s6;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:.9119,6.4713,0;-.0418,6.1704,0;1.6533,5.8001,0;-.2563,5.1884,0;3.6908,2.705,0;1.4387,4.8181,0;.4828,4.5073,0;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;.2694,3.5303,0;1.0186,6.9598,0;-.411,6.5076,0;2.1294,5.9527,0;-.7331,5.038,0;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	CHEMBL5187824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187824.sdf