CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197950 (2540858)

Formula C₁₉H₁₆FN₅O

MW 349.37

InChIKey ZYKSEWHNGOQJTJ-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.6241

PSA 64.34

MR 96.4607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.69447

PM7_Total_Energy_ev -4238.88704

PM7_Electronic_Energy_ev -31247.52151

PM7_Dipole_Debye 11.11397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 359.4

PM7_COSMO_Volue_cubic_ang 401.06

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.8535133905356216

OPENEYE_Name ~{N}-[(2-fluoro-6-methoxy-phenyl)methyl]-8-(3-pyridyl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine

SMILES c1cc(c(c(c1)F)CNc2ccc(c3n2cnn3)c4cccnc4)OC

Canonical_SMILES COc1cccc(c1CNc1ccc(c2n1cnn2)c1cccnc1)F

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

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

AuxInfo 1/0/N:18,1,2,3,5,4,14,15,6,7,19,8,9,16,10,12,11,17,13,26,20,24,21,22,23,25/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3d7;;s4d10;d5s10;;;s14;s9s13d14;d15;;s10;d6s7;d8;d13s21;s8s13s17;s17s19;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s18;s19;s19;s24;/rC:-2.5961,4.524,0;1.7363,-2.9997,0;1.7325,-1.9997,0;-1.7271,5.019,0;-2.599,3.5188,0;.8662,-3.5031,0;-.0026,-2.0013,0;2.6938,1.3168,0;.8674,-1.4979,0;-.8641,3.5137,0;-.8611,4.5189,0;-1.733,3.0086,0;1.736,-.0013,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.0072,6.0176,0;.002,3.0137,0;-.0077,-3.0064,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;.868,2.5137,0;.0057,5.0176,0;-1.736,2.0086,0;-3.028,4.7759,0;2.1699,-3.2487,0;2.1653,-1.7493,0;-1.7256,5.519,0;-3.0335,3.2714,0;.8681,-4.0031,0;-.4351,-1.7504,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;-.4928,6.0183,0;.5072,6.0168,0;.0079,6.5176,0;.252,3.4467,0;-.248,2.5807,0;1.301,2.7637,0;

Duplicates CHEMBL5197950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.sdf

Formula	C₁₉H₁₆FN₅O
MW	349.37
InChIKey	ZYKSEWHNGOQJTJ-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.6241
PSA	64.34
MR	96.4607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.69447
PM7_Total_Energy_ev	-4238.88704
PM7_Electronic_Energy_ev	-31247.52151
PM7_Dipole_Debye	11.11397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	359.4
PM7_COSMO_Volue_cubic_ang	401.06
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.8535133905356216
OPENEYE_Name	~{N}-[(2-fluoro-6-methoxy-phenyl)methyl]-8-(3-pyridyl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
SMILES	c1cc(c(c(c1)F)CNc2ccc(c3n2cnn3)c4cccnc4)OC
Canonical_SMILES	COc1cccc(c1CNc1ccc(c2n1cnn2)c1cccnc1)F
InChI	1/C19H16FN5O/c1-26-17-6-2-5-16(20)15(17)11-22-18-8-7-14(13-4-3-9-21-10-13)19-24-23-12-25(18)19/h2-10,12,22H,11H2,1H3
InChI_3D	1S/C19H16FN5O/c1-26-17-6-2-5-16(20)15(17)11-22-18-8-7-14(13-4-3-9-21-10-13)19-24-23-12-25(18)19/h2-10,12,22H,11H2,1H3
AuxInfo	1/0/N:18,1,2,3,5,4,14,15,6,7,19,8,9,16,10,12,11,17,13,26,20,24,21,22,23,25/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3d7;;s4d10;d5s10;;;s14;s9s13d14;d15;;s10;d6s7;d8;d13s21;s8s13s17;s17s19;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s18;s19;s19;s24;/rC:-2.5961,4.524,0;1.7363,-2.9997,0;1.7325,-1.9997,0;-1.7271,5.019,0;-2.599,3.5188,0;.8662,-3.5031,0;-.0026,-2.0013,0;2.6938,1.3168,0;.8674,-1.4979,0;-.8641,3.5137,0;-.8611,4.5189,0;-1.733,3.0086,0;1.736,-.0013,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.0072,6.0176,0;.002,3.0137,0;-.0077,-3.0064,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;.868,2.5137,0;.0057,5.0176,0;-1.736,2.0086,0;-3.028,4.7759,0;2.1699,-3.2487,0;2.1653,-1.7493,0;-1.7256,5.519,0;-3.0335,3.2714,0;.8681,-4.0031,0;-.4351,-1.7504,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;-.4928,6.0183,0;.5072,6.0168,0;.0079,6.5176,0;.252,3.4467,0;-.248,2.5807,0;1.301,2.7637,0;
Duplicates	CHEMBL5197950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197950.sdf