CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199185 (2542138)

Formula C₁₉H₁₂FN₅O₂

MW 361.34

InChIKey UABMZLIEFNCTHU-XBXBPLPCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.90298

PSA 107.45

MR 95.5974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.91409

PM7_Total_Energy_ev -4479.7238

PM7_Electronic_Energy_ev -30618.1049

PM7_Dipole_Debye 2.35121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 366.75

PM7_COSMO_Volue_cubic_ang 398.2

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.7368205517590485

OPENEYE_Name 2-[(4-fluorophenyl)methoxy]-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile

SMILES C(#N)c1cc(ccc1OCc2ccc(cc2)F)c3ncc4c(n3)[nH][nH]c4=O

Canonical_SMILES N#Cc1cc(ccc1OCc1ccc(cc1)F)c1ncc2c(n1)[nH][nH]c2=O

InChI 1/C19H12FN5O2/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15-18(23-17)24-25-19(15)26/h1-7,9H,10H2,(H2,22,23,24,25,26)/f/h24-25H

InChI_3D 1S/C19H12FN5O2/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15-18(23-17)24-25-19(15)26/h1-7,9H,10H2,(H2,22,23,24,25,26)

AuxInfo 1/1/N:3,4,2,6,7,5,8,1,9,19,13,11,10,15,12,14,17,16,18,27,20,21,22,23,24,25,26/E:(1,2)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s8;s2d8;d9;s3d4;s5d10;s6d7;s12;s11;s12;s13;t1;s9d17;d16s17;s16;s18s23;d18;s14s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s23;s24;/rC:-4.3337,-1.5161,0;-1.729,-3.0149,0;-3.4673,-6.02,0;-5.2023,-6.0225,0;-2.5988,-3.5188,0;-3.4659,-7.0252,0;-5.2009,-7.0277,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-4.3355,-5.5238,0;-3.473,-3.0226,0;-4.3327,-7.5342,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-4.3369,-4.5238,0;-5.1989,-1.0147,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1349,.7541,0;-4.3383,-3.5238,0;-4.3313,-8.5342,0;-1.2953,-3.2637,0;-3.035,-5.7688,0;-5.6353,-5.7725,0;-2.5967,-4.0188,0;-3.0318,-7.2734,0;-5.6343,-7.277,0;-2.5986,-1.0136,0;0,.5,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;1.9803,-2.3018,0;2.9178,-1.0115,0;

Duplicates CHEMBL5199185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.sdf

Formula	C₁₉H₁₂FN₅O₂
MW	361.34
InChIKey	UABMZLIEFNCTHU-XBXBPLPCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.90298
PSA	107.45
MR	95.5974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.91409
PM7_Total_Energy_ev	-4479.7238
PM7_Electronic_Energy_ev	-30618.1049
PM7_Dipole_Debye	2.35121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	366.75
PM7_COSMO_Volue_cubic_ang	398.2
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.7368205517590485
OPENEYE_Name	2-[(4-fluorophenyl)methoxy]-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILES	C(#N)c1cc(ccc1OCc2ccc(cc2)F)c3ncc4c(n3)[nH][nH]c4=O
Canonical_SMILES	N#Cc1cc(ccc1OCc1ccc(cc1)F)c1ncc2c(n1)[nH][nH]c2=O
InChI	1/C19H12FN5O2/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15-18(23-17)24-25-19(15)26/h1-7,9H,10H2,(H2,22,23,24,25,26)/f/h24-25H
InChI_3D	1S/C19H12FN5O2/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15-18(23-17)24-25-19(15)26/h1-7,9H,10H2,(H2,22,23,24,25,26)
AuxInfo	1/1/N:3,4,2,6,7,5,8,1,9,19,13,11,10,15,12,14,17,16,18,27,20,21,22,23,24,25,26/E:(1,2)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s8;s2d8;d9;s3d4;s5d10;s6d7;s12;s11;s12;s13;t1;s9d17;d16s17;s16;s18s23;d18;s14s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s23;s24;/rC:-4.3337,-1.5161,0;-1.729,-3.0149,0;-3.4673,-6.02,0;-5.2023,-6.0225,0;-2.5988,-3.5188,0;-3.4659,-7.0252,0;-5.2009,-7.0277,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-4.3355,-5.5238,0;-3.473,-3.0226,0;-4.3327,-7.5342,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-4.3369,-4.5238,0;-5.1989,-1.0147,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1349,.7541,0;-4.3383,-3.5238,0;-4.3313,-8.5342,0;-1.2953,-3.2637,0;-3.035,-5.7688,0;-5.6353,-5.7725,0;-2.5967,-4.0188,0;-3.0318,-7.2734,0;-5.6343,-7.277,0;-2.5986,-1.0136,0;0,.5,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;1.9803,-2.3018,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5199185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199185.sdf