CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198957 (2541911)

Formula C₂₁H₂₀FN₅O

MW 377.42

InChIKey UWXHNBDEWNYRQF-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.56438

PSA 90.7

MR 105.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.93084

PM7_Total_Energy_ev -4540.41656

PM7_Electronic_Energy_ev -35592.697

PM7_Dipole_Debye 4.31733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 400.56

PM7_COSMO_Volue_cubic_ang 448.98

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 3.8168572991670198

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

SMILES C(#N)C(C)(C)CNC(=O)c1cc(c2cc(ncc2n1)C)Nc3ccccc3F

Canonical_SMILES N#CC(CNC(=O)c1cc(Nc2ccccc2F)c2c(n1)cnc(c2)C)(C)C

InChI 1/C21H20FN5O/c1-13-8-14-17(26-16-7-5-4-6-15(16)22)9-18(27-19(14)10-24-13)20(28)25-12-21(2,3)11-23/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27)/f/h25-26H

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

AuxInfo 1/1/N:17,18,19,3,2,5,4,6,7,8,1,20,15,9,13,11,12,14,10,16,21,28,22,23,26,25,24,27/E:(2,3)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d8s9;d4;d7s9;d5s11;s7;s6;s14;s15;;;;s1s18s19s20;t1;s8d15;s10d14;s11s12;s16s20;d16;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:4.3424,2.4856,0;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;-4.3458,-.494,0;2.9783,2.8589,0;3.9691,1.1215,0;2.605,1.4948,0;3.4737,1.9902,0;5.211,2.981,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;1.7363,.9995,0;.8783,2.5041,0;-.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;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;3.4127,3.1066,0;2.544,2.6112,0;2.7306,3.2932,0;4.4034,1.3692,0;3.5347,.8738,0;4.2167,.6872,0;2.3573,1.9292,0;2.8527,1.0605,0;-1.3166,-1.7456,0;1.7337,.4995,0;

Duplicates CHEMBL5198957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.sdf

Formula	C₂₁H₂₀FN₅O
MW	377.42
InChIKey	UWXHNBDEWNYRQF-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.56438
PSA	90.7
MR	105.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.93084
PM7_Total_Energy_ev	-4540.41656
PM7_Electronic_Energy_ev	-35592.697
PM7_Dipole_Debye	4.31733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	400.56
PM7_COSMO_Volue_cubic_ang	448.98
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	3.8168572991670198
OPENEYE_Name	~{N}-(2-cyano-2-methyl-propyl)-4-(2-fluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide
SMILES	C(#N)C(C)(C)CNC(=O)c1cc(c2cc(ncc2n1)C)Nc3ccccc3F
Canonical_SMILES	N#CC(CNC(=O)c1cc(Nc2ccccc2F)c2c(n1)cnc(c2)C)(C)C
InChI	1/C21H20FN5O/c1-13-8-14-17(26-16-7-5-4-6-15(16)22)9-18(27-19(14)10-24-13)20(28)25-12-21(2,3)11-23/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C21H20FN5O/c1-13-8-14-17(26-16-7-5-4-6-15(16)22)9-18(27-19(14)10-24-13)20(28)25-12-21(2,3)11-23/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27)
AuxInfo	1/1/N:17,18,19,3,2,5,4,6,7,8,1,20,15,9,13,11,12,14,10,16,21,28,22,23,26,25,24,27/E:(2,3)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d8s9;d4;d7s9;d5s11;s7;s6;s14;s15;;;;s1s18s19s20;t1;s8d15;s10d14;s11s12;s16s20;d16;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:4.3424,2.4856,0;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;-4.3458,-.494,0;2.9783,2.8589,0;3.9691,1.1215,0;2.605,1.4948,0;3.4737,1.9902,0;5.211,2.981,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;1.7363,.9995,0;.8783,2.5041,0;-.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;-4.0952,-.9266,0;-4.5964,-.0613,0;-4.7784,-.7446,0;3.4127,3.1066,0;2.544,2.6112,0;2.7306,3.2932,0;4.4034,1.3692,0;3.5347,.8738,0;4.2167,.6872,0;2.3573,1.9292,0;2.8527,1.0605,0;-1.3166,-1.7456,0;1.7337,.4995,0;
Duplicates	CHEMBL5198957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198957.sdf