CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188012 (2529953)

Formula C₁₉H₁₆FN₅O

MW 349.37

InChIKey IYUVRKBFHDASNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

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 3.1

logP 3.3268

PSA 57.76

MR 94.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.47858

PM7_Total_Energy_ev -4238.37596

PM7_Electronic_Energy_ev -31143.9462

PM7_Dipole_Debye 4.69584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 361.69

PM7_COSMO_Volue_cubic_ang 409.63

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.1003729043392503

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

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

Canonical_SMILES COc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F

InChI 1/C19H16FN5O/c1-26-18-8-2-14(3-9-18)19-15(10-24-13-21-12-22-24)11-25(23-19)17-6-4-16(20)5-7-17/h2-9,11-13H,10H2,1H3

InChI_3D 1S/C19H16FN5O/c1-26-18-8-2-14(3-9-18)19-15(10-24-13-21-12-22-24)11-25(23-19)17-6-4-16(20)5-7-17/h2-9,11-13H,10H2,1H3

AuxInfo 1/0/N:18,1,2,7,8,3,4,5,6,19,9,10,11,12,13,16,14,15,17,26,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;s13;s10d11;d10;d17;s9s14s22;s11s19s21;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;/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;-4.864,1.5201,0;-.5888,-.8082,0;-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;-4.5293,1.1486,0;-5.1987,1.8915,0;-5.2354,1.1854,0;-.1847,-1.1027,0;-.993,-.5138,0;

Duplicates CHEMBL5188012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.sdf

Formula	C₁₉H₁₆FN₅O
MW	349.37
InChIKey	IYUVRKBFHDASNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
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	3.1
logP	3.3268
PSA	57.76
MR	94.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.47858
PM7_Total_Energy_ev	-4238.37596
PM7_Electronic_Energy_ev	-31143.9462
PM7_Dipole_Debye	4.69584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	361.69
PM7_COSMO_Volue_cubic_ang	409.63
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.1003729043392503
OPENEYE_Name	1-[[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1,2,4-triazole
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)F)Cn4cncn4)OC
Canonical_SMILES	COc1ccc(cc1)c1nn(cc1Cn1cncn1)c1ccc(cc1)F
InChI	1/C19H16FN5O/c1-26-18-8-2-14(3-9-18)19-15(10-24-13-21-12-22-24)11-25(23-19)17-6-4-16(20)5-7-17/h2-9,11-13H,10H2,1H3
InChI_3D	1S/C19H16FN5O/c1-26-18-8-2-14(3-9-18)19-15(10-24-13-21-12-22-24)11-25(23-19)17-6-4-16(20)5-7-17/h2-9,11-13H,10H2,1H3
AuxInfo	1/0/N:18,1,2,7,8,3,4,5,6,19,9,10,11,12,13,16,14,15,17,26,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;d9;s3d4;s5d6;s7d8;s12s13;;s13;s10d11;d10;d17;s9s14s22;s11s19s21;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;/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;-4.864,1.5201,0;-.5888,-.8082,0;-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;-4.5293,1.1486,0;-5.1987,1.8915,0;-5.2354,1.1854,0;-.1847,-1.1027,0;-.993,-.5138,0;
Duplicates	CHEMBL5188012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188012.sdf