CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186280 (2528119)

Formula C₂₁H₂₀FN₅O

MW 377.42

InChIKey IAIGYWRSSIZFEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

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 3.89

logP 4.2409

PSA 64.34

MR 106.393

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.044

PM7_Total_Energy_ev -4539.16749

PM7_Electronic_Energy_ev -35625.50736

PM7_Dipole_Debye 10.13211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 393.33

PM7_COSMO_Volue_cubic_ang 444.31

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.8044843932511356

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

SMILES c1cc(c(c(c1)F)CNc2ccc(c3n2cnn3)c4ccc(nc4C)C)OC

Canonical_SMILES COc1cccc(c1CNc1ccc(c2n1cnn2)c1ccc(nc1C)C)F

InChI 1/C21H20FN5O/c1-13-7-8-15(14(2)25-13)16-9-10-20(27-12-24-26-21(16)27)23-11-17-18(22)5-4-6-19(17)28-3/h4-10,12,23H,11H2,1-3H3

InChI_3D 1S/C21H20FN5O/c1-13-7-8-15(14(2)25-13)16-9-10-20(27-12-24-26-21(16)27)23-11-17-18(22)5-4-6-19(17)28-3/h4-10,12,23H,11H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,4,3,5,2,14,15,21,6,11,12,7,16,8,10,9,17,13,28,26,22,23,24,25,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s3d8;d4s8;s5;d7;;;s14;s7s13d14;d15;s11;s12;;s8;d6;d11s12;d13s22;s6s13s17;s17s21;s9s20;s10;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:-2.5961,4.524,0;.0014,-2.7487,0;-1.7271,5.019,0;-2.599,3.5188,0;-.0035,-3.7487,0;2.6938,1.3168,0;.867,-2.2479,0;-.8641,3.5137,0;-.8611,4.5189,0;-1.733,3.0086,0;.866,-4.2531,0;1.7365,-2.7523,0;1.736,-.0013,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.861,-5.253,0;2.6021,-2.2514,0;.0072,6.0176,0;.002,3.0137,0;3.2858,.5022,0;1.7404,-3.7574,0;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;-.4311,-2.4978,0;-1.7256,5.519,0;-3.0335,3.2714,0;-.4374,-3.9972,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;.361,-5.2506,0;1.361,-5.2555,0;.8586,-5.753,0;2.8525,-2.6842,0;2.3517,-1.8187,0;3.0349,-2.001,0;-.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 CHEMBL5186280

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.sdf

Formula	C₂₁H₂₀FN₅O
MW	377.42
InChIKey	IAIGYWRSSIZFEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
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	3.89
logP	4.2409
PSA	64.34
MR	106.393
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.044
PM7_Total_Energy_ev	-4539.16749
PM7_Electronic_Energy_ev	-35625.50736
PM7_Dipole_Debye	10.13211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	393.33
PM7_COSMO_Volue_cubic_ang	444.31
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.8044843932511356
OPENEYE_Name	8-(2,6-dimethyl-3-pyridyl)-~{N}-[(2-fluoro-6-methoxy-phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
SMILES	c1cc(c(c(c1)F)CNc2ccc(c3n2cnn3)c4ccc(nc4C)C)OC
Canonical_SMILES	COc1cccc(c1CNc1ccc(c2n1cnn2)c1ccc(nc1C)C)F
InChI	1/C21H20FN5O/c1-13-7-8-15(14(2)25-13)16-9-10-20(27-12-24-26-21(16)27)23-11-17-18(22)5-4-6-19(17)28-3/h4-10,12,23H,11H2,1-3H3
InChI_3D	1S/C21H20FN5O/c1-13-7-8-15(14(2)25-13)16-9-10-20(27-12-24-26-21(16)27)23-11-17-18(22)5-4-6-19(17)28-3/h4-10,12,23H,11H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,4,3,5,2,14,15,21,6,11,12,7,16,8,10,9,17,13,28,26,22,23,24,25,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s3d8;d4s8;s5;d7;;;s14;s7s13d14;d15;s11;s12;;s8;d6;d11s12;d13s22;s6s13s17;s17s21;s9s20;s10;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:-2.5961,4.524,0;.0014,-2.7487,0;-1.7271,5.019,0;-2.599,3.5188,0;-.0035,-3.7487,0;2.6938,1.3168,0;.867,-2.2479,0;-.8641,3.5137,0;-.8611,4.5189,0;-1.733,3.0086,0;.866,-4.2531,0;1.7365,-2.7523,0;1.736,-.0013,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;.861,-5.253,0;2.6021,-2.2514,0;.0072,6.0176,0;.002,3.0137,0;3.2858,.5022,0;1.7404,-3.7574,0;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;-.4311,-2.4978,0;-1.7256,5.519,0;-3.0335,3.2714,0;-.4374,-3.9972,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;.361,-5.2506,0;1.361,-5.2555,0;.8586,-5.753,0;2.8525,-2.6842,0;2.3517,-1.8187,0;3.0349,-2.001,0;-.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	CHEMBL5186280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186280.sdf