CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195812 (2538544)

Formula C₁₉H₁₂FN₅

MW 329.34

InChIKey NNUYGWVQWBPTID-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.45228

PSA 77.39

MR 93.5414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.24325

PM7_Total_Energy_ev -3889.77741

PM7_Electronic_Energy_ev -27745.27217

PM7_Dipole_Debye 4.40126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 337.77

PM7_COSMO_Volue_cubic_ang 376.01

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.228283466400532

OPENEYE_Name 4-fluoro-2-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)F

Canonical_SMILES N#Cc1ccc(cc1Nc1ccc2c(c1)c(n[nH]2)c1ccncc1)F

InChI 1/C19H12FN5/c20-14-2-1-13(11-21)18(9-14)23-15-3-4-17-16(10-15)19(25-24-17)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)/f/h24H

InChI_3D 1S/C19H12FN5/c20-14-2-1-13(11-21)18(9-14)23-15-3-4-17-16(10-15)19(25-24-17)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)

AuxInfo 1/1/N:2,5,4,3,6,7,10,11,9,8,1,14,12,18,16,13,15,17,19,25,20,21,24,23,22/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHH/rB:;;d3;d2;;;;;d6;s7;s1s2;s8;s6d7;s3d13;s4d8;s9d12;s5d9;s13s14;t1;s10d11;d19;s15s22;s16s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-3.2435,-1.8796,0;-2.3805,-3.3796,0;.868,1.5137,0;0,1.0058,0;-1.51,-3.8823,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;-.6424,-2.3798,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.3775,-2.3796,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;-.6365,-3.3849,0;2.6938,-.3126,0;-4.1095,-1.3795,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;.2295,-3.8849,0;-2.8139,-3.629,0;.868,2.0137,0;-.4337,1.2545,0;-1.5115,-4.3823,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;-.2101,-2.1285,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-1.9477,-.6277,0;

Duplicates CHEMBL5195812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.sdf

Formula	C₁₉H₁₂FN₅
MW	329.34
InChIKey	NNUYGWVQWBPTID-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.45228
PSA	77.39
MR	93.5414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.24325
PM7_Total_Energy_ev	-3889.77741
PM7_Electronic_Energy_ev	-27745.27217
PM7_Dipole_Debye	4.40126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	337.77
PM7_COSMO_Volue_cubic_ang	376.01
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.228283466400532
OPENEYE_Name	4-fluoro-2-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)F
Canonical_SMILES	N#Cc1ccc(cc1Nc1ccc2c(c1)c(n[nH]2)c1ccncc1)F
InChI	1/C19H12FN5/c20-14-2-1-13(11-21)18(9-14)23-15-3-4-17-16(10-15)19(25-24-17)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)/f/h24H
InChI_3D	1S/C19H12FN5/c20-14-2-1-13(11-21)18(9-14)23-15-3-4-17-16(10-15)19(25-24-17)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)
AuxInfo	1/1/N:2,5,4,3,6,7,10,11,9,8,1,14,12,18,16,13,15,17,19,25,20,21,24,23,22/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHH/rB:;;d3;d2;;;;;d6;s7;s1s2;s8;s6d7;s3d13;s4d8;s9d12;s5d9;s13s14;t1;s10d11;d19;s15s22;s16s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-3.2435,-1.8796,0;-2.3805,-3.3796,0;.868,1.5137,0;0,1.0058,0;-1.51,-3.8823,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;-.6424,-2.3798,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.3775,-2.3796,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;-.6365,-3.3849,0;2.6938,-.3126,0;-4.1095,-1.3795,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;.2295,-3.8849,0;-2.8139,-3.629,0;.868,2.0137,0;-.4337,1.2545,0;-1.5115,-4.3823,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;-.2101,-2.1285,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-1.9477,-.6277,0;
Duplicates	CHEMBL5195812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195812.sdf