CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189938 (2532081)

Formula C₂₁H₂₁FN₄O₂

MW 380.42

InChIKey WFTPTPAGTNGFKG-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.1936

PSA 76.14

MR 105.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.48873

PM7_Total_Energy_ev -4663.25558

PM7_Electronic_Energy_ev -36703.37655

PM7_Dipole_Debye 3.48674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 392.7

PM7_COSMO_Volue_cubic_ang 441.94

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 3.8114772534614296

OPENEYE_Name 4-(2-fluoroanilino)-6-methyl-~{N}-tetrahydropyran-4-yl-1,7-naphthyridine-2-carboxamide

SMILES c1ccc(c(c1)Nc2cc(nc3c2cc(nc3)C)C(=O)NC4CCOCC4)F

Canonical_SMILES Cc1ncc2c(c1)c(cc(n2)C(=O)NC1CCOCC1)Nc1ccccc1F

InChI 1/C21H21FN4O2/c1-13-10-15-18(25-17-5-3-2-4-16(17)22)11-19(26-20(15)12-23-13)21(27)24-14-6-8-28-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C21H21FN4O2/c1-13-10-15-18(25-17-5-3-2-4-16(17)22)11-19(26-20(15)12-23-13)21(27)24-14-6-8-28-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H,24,27)(H,25,26)

AuxInfo 1/1/N:21,2,1,4,3,16,17,18,19,5,6,7,14,20,8,12,10,11,13,9,15,28,22,25,24,23,26,27/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d7s8;d3;d6s8;d4s10;s6;s5;s13;;;s16;s17;s16s17;s14;s7d14;s9d13;s10s11;s15s20;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s25;/rC:2.3636,-2.3859,0;2.3639,-3.3859,0;1.5003,-1.8811,0;1.492,-3.8862,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.6285,-2.3814,0;-.8766,-.498,0;.6199,-3.3865,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;3.3849,3.5355,0;1.7583,4.1392,0;3.7346,4.4779,0;2.108,5.0816,0;2.3985,3.371,0;-4.3458,-.494,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;3.098,5.2558,0;-.2474,-3.8843,0;2.7973,-2.137,0;2.7966,-3.6364,0;1.5023,-1.3811,0;1.4922,-4.3862,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;3.3808,3.0356,0;3.8767,3.4451,0;1.3266,4.3915,0;1.4352,3.7576,0;4.1656,4.2244,0;4.0599,4.8577,0;2.1092,5.5816,0;1.616,5.1706,0;2.5661,2.8999,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;-1.3166,-1.7456,0;.4466,2.7564,0;

Duplicates CHEMBL5189938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.sdf

Formula	C₂₁H₂₁FN₄O₂
MW	380.42
InChIKey	WFTPTPAGTNGFKG-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.1936
PSA	76.14
MR	105.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.48873
PM7_Total_Energy_ev	-4663.25558
PM7_Electronic_Energy_ev	-36703.37655
PM7_Dipole_Debye	3.48674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	392.7
PM7_COSMO_Volue_cubic_ang	441.94
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	3.8114772534614296
OPENEYE_Name	4-(2-fluoroanilino)-6-methyl-~{N}-tetrahydropyran-4-yl-1,7-naphthyridine-2-carboxamide
SMILES	c1ccc(c(c1)Nc2cc(nc3c2cc(nc3)C)C(=O)NC4CCOCC4)F
Canonical_SMILES	Cc1ncc2c(c1)c(cc(n2)C(=O)NC1CCOCC1)Nc1ccccc1F
InChI	1/C21H21FN4O2/c1-13-10-15-18(25-17-5-3-2-4-16(17)22)11-19(26-20(15)12-23-13)21(27)24-14-6-8-28-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C21H21FN4O2/c1-13-10-15-18(25-17-5-3-2-4-16(17)22)11-19(26-20(15)12-23-13)21(27)24-14-6-8-28-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,2,1,4,3,16,17,18,19,5,6,7,14,20,8,12,10,11,13,9,15,28,22,25,24,23,26,27/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d7s8;d3;d6s8;d4s10;s6;s5;s13;;;s16;s17;s16s17;s14;s7d14;s9d13;s10s11;s15s20;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s25;/rC:2.3636,-2.3859,0;2.3639,-3.3859,0;1.5003,-1.8811,0;1.492,-3.8862,0;-2.6098,-.492,0;;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.6285,-2.3814,0;-.8766,-.498,0;.6199,-3.3865,0;.0043,1.0087,0;-3.4805,.0073,0;.873,1.5041,0;3.3849,3.5355,0;1.7583,4.1392,0;3.7346,4.4779,0;2.108,5.0816,0;2.3985,3.371,0;-4.3458,-.494,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;3.098,5.2558,0;-.2474,-3.8843,0;2.7973,-2.137,0;2.7966,-3.6364,0;1.5023,-1.3811,0;1.4922,-4.3862,0;-2.6093,-.992,0;.4316,-.2524,0;-2.6098,2.0258,0;3.3808,3.0356,0;3.8767,3.4451,0;1.3266,4.3915,0;1.4352,3.7576,0;4.1656,4.2244,0;4.0599,4.8577,0;2.1092,5.5816,0;1.616,5.1706,0;2.5661,2.8999,0;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;-1.3166,-1.7456,0;.4466,2.7564,0;
Duplicates	CHEMBL5189938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189938.sdf