CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192191 (2534559)

Formula C₁₉H₁₂FN₅

MW 329.34

InChIKey RLSWQRFLPHJKKP-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 119.36747

PM7_Total_Energy_ev -3889.68887

PM7_Electronic_Energy_ev -27546.7499

PM7_Dipole_Debye 5.24646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 339.31

PM7_COSMO_Volue_cubic_ang 374.68

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 3.299136412896234

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

SMILES C(#N)c1cc(ccc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)F

Canonical_SMILES N#Cc1cc(F)ccc1Nc1ccc2c(c1)c(n[nH]2)c1ccncc1

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

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

AuxInfo 1/1/N:5,3,4,2,6,7,10,11,8,9,1,14,12,18,16,13,17,15,19,25,20,21,24,23,22/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s7;s1s8;s9;s6d7;s2d13;s3d9;s4d12;s5d8;s13s14;t1;s10d11;d19;s15s22;s16s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-3.2457,-1.8758,0;.868,1.5137,0;0,1.0058,0;-.6447,-2.3734,0;-.6433,-3.3786,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-2.3783,-3.381,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.3797,-2.3758,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;-1.5101,-3.8875,0;2.6938,-.3126,0;-4.1117,-1.3758,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-1.5087,-4.8875,0;.868,2.0137,0;-.4337,1.2545,0;-.2124,-2.1222,0;-.2092,-3.6267,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.8117,-3.6304,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-1.9477,-.6277,0;

Duplicates CHEMBL5192191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.sdf

Formula	C₁₉H₁₂FN₅
MW	329.34
InChIKey	RLSWQRFLPHJKKP-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	119.36747
PM7_Total_Energy_ev	-3889.68887
PM7_Electronic_Energy_ev	-27546.7499
PM7_Dipole_Debye	5.24646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	339.31
PM7_COSMO_Volue_cubic_ang	374.68
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	3.299136412896234
OPENEYE_Name	5-fluoro-2-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1cc(ccc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)F
Canonical_SMILES	N#Cc1cc(F)ccc1Nc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C19H12FN5/c20-14-1-3-17(13(9-14)11-21)23-15-2-4-18-16(10-15)19(25-24-18)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)/f/h24H
InChI_3D	1S/C19H12FN5/c20-14-1-3-17(13(9-14)11-21)23-15-2-4-18-16(10-15)19(25-24-18)12-5-7-22-8-6-12/h1-10,23H,(H,24,25)
AuxInfo	1/1/N:5,3,4,2,6,7,10,11,8,9,1,14,12,18,16,13,17,15,19,25,20,21,24,23,22/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHH/rB:;d2;;d4;;;;;d6;s7;s1s8;s9;s6d7;s2d13;s3d9;s4d12;s5d8;s13s14;t1;s10d11;d19;s15s22;s16s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-3.2457,-1.8758,0;.868,1.5137,0;0,1.0058,0;-.6447,-2.3734,0;-.6433,-3.3786,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-2.3783,-3.381,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.3797,-2.3758,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.5129,-1.8771,0;-1.5101,-3.8875,0;2.6938,-.3126,0;-4.1117,-1.3758,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-1.5087,-4.8875,0;.868,2.0137,0;-.4337,1.2545,0;-.2124,-2.1222,0;-.2092,-3.6267,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.8117,-3.6304,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;-1.9477,-.6277,0;
Duplicates	CHEMBL5192191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192191.sdf