CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198477 (2541399)

Formula C₂₀H₁₈FN₅O

MW 363.4

InChIKey XVRMYGCPDIPMMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.7169

PSA 57.76

MR 99.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.1294

PM7_Total_Energy_ev -4388.4274

PM7_Electronic_Energy_ev -33099.09187

PM7_Dipole_Debye 2.70928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 381.5

PM7_COSMO_Volue_cubic_ang 429.94

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.0752102505270993

OPENEYE_Name 1-[[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,2,4-triazole

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)F)Cn4cncn4)OCC

Canonical_SMILES CCOc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F

InChI 1/C20H18FN5O/c1-2-27-19-9-3-15(4-10-19)20-16(11-25-14-22-13-23-25)12-26(24-20)18-7-5-17(21)6-8-18/h3-10,12-14H,2,11H2,1H3

InChI_3D 1S/C20H18FN5O/c1-2-27-19-9-3-15(4-10-19)20-16(11-25-14-22-13-23-25)12-26(24-20)18-7-5-17(21)6-8-18/h3-10,12-14H,2,11H2,1H3

AuxInfo 1/0/N:18,20,1,2,7,8,3,4,5,6,19,9,10,11,12,13,16,14,15,17,27,21,22,23,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;s13;s18;s10d11;d10;d17;s9s14s23;s11s19s22;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-1.6837,-3.1574,0;-2.1781,-1.6171,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;-5.6069,.8506,0;-.5888,-.8082,0;-4.864,1.5201,0;-2.4923,-2.5664,0;-.8703,-2.5729,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.1211,2.1895,0;5.1291,2.1857,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-1.6857,-3.6573,0;-2.471,-1.2119,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-.1847,-1.1027,0;-.993,-.5138,0;-5.1987,1.8915,0;-4.5293,1.1486,0;

Duplicates CHEMBL5198477

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.sdf

Formula	C₂₀H₁₈FN₅O
MW	363.4
InChIKey	XVRMYGCPDIPMMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.7169
PSA	57.76
MR	99.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.1294
PM7_Total_Energy_ev	-4388.4274
PM7_Electronic_Energy_ev	-33099.09187
PM7_Dipole_Debye	2.70928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	381.5
PM7_COSMO_Volue_cubic_ang	429.94
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.0752102505270993
OPENEYE_Name	1-[[3-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,2,4-triazole
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)F)Cn4cncn4)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F
InChI	1/C20H18FN5O/c1-2-27-19-9-3-15(4-10-19)20-16(11-25-14-22-13-23-25)12-26(24-20)18-7-5-17(21)6-8-18/h3-10,12-14H,2,11H2,1H3
InChI_3D	1S/C20H18FN5O/c1-2-27-19-9-3-15(4-10-19)20-16(11-25-14-22-13-23-25)12-26(24-20)18-7-5-17(21)6-8-18/h3-10,12-14H,2,11H2,1H3
AuxInfo	1/0/N:18,20,1,2,7,8,3,4,5,6,19,9,10,11,12,13,16,14,15,17,27,21,22,23,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;s13;s18;s10d11;d10;d17;s9s14s23;s11s19s22;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-1.6837,-3.1574,0;-2.1781,-1.6171,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;-5.6069,.8506,0;-.5888,-.8082,0;-4.864,1.5201,0;-2.4923,-2.5664,0;-.8703,-2.5729,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.1211,2.1895,0;5.1291,2.1857,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-1.6857,-3.6573,0;-2.471,-1.2119,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-.1847,-1.1027,0;-.993,-.5138,0;-5.1987,1.8915,0;-4.5293,1.1486,0;
Duplicates	CHEMBL5198477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198477.sdf