CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199330 (2542289)

Formula C₁₉H₁₆FN₅O

MW 349.37

InChIKey PUXRRRRMWAMOFD-VVKINWOJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 5

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 1.23

logP 3.92828

PSA 90.7

MR 96.3649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.37039

PM7_Total_Energy_ev -4240.42279

PM7_Electronic_Energy_ev -31129.35454

PM7_Dipole_Debye 4.25694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 371.49

PM7_COSMO_Volue_cubic_ang 404.89

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 3.867196527090112

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

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

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

InChI 1/C19H16FN5O/c1-12-9-13-16(24-15-6-3-2-5-14(15)20)10-17(25-18(13)11-23-12)19(26)22-8-4-7-21/h2-3,5-6,9-11H,4,8H2,1H3,(H,22,26)(H,24,25)/f/h22,24H

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

AuxInfo 1/1/N:17,3,2,18,5,4,1,19,6,7,8,15,9,13,11,12,14,10,16,26,20,24,21,23,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d8s9;d4;d7s9;d5s11;s7;s6;s14;s15;s1;s18;t1;s8d15;s10d14;s11s12;s16s19;d16;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:3.4844,3.9902,0;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;2.6157,3.4948,0;1.747,2.9994,0;4.353,4.4856,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;-.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;2.8634,3.0605,0;2.368,3.9291,0;1.9947,2.5651,0;1.4993,3.4338,0;-1.3166,-1.7456,0;.4466,2.7564,0;

Duplicates CHEMBL5199330

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.sdf

Formula	C₁₉H₁₆FN₅O
MW	349.37
InChIKey	PUXRRRRMWAMOFD-VVKINWOJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	5
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	1.23
logP	3.92828
PSA	90.7
MR	96.3649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.37039
PM7_Total_Energy_ev	-4240.42279
PM7_Electronic_Energy_ev	-31129.35454
PM7_Dipole_Debye	4.25694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	371.49
PM7_COSMO_Volue_cubic_ang	404.89
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	3.867196527090112
OPENEYE_Name	~{N}-(2-cyanoethyl)-4-(2-fluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide
SMILES	C(#N)CCNC(=O)c1cc(c2cc(ncc2n1)C)Nc3ccccc3F
Canonical_SMILES	N#CCCNC(=O)c1cc(Nc2ccccc2F)c2c(n1)cnc(c2)C
InChI	1/C19H16FN5O/c1-12-9-13-16(24-15-6-3-2-5-14(15)20)10-17(25-18(13)11-23-12)19(26)22-8-4-7-21/h2-3,5-6,9-11H,4,8H2,1H3,(H,22,26)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H16FN5O/c1-12-9-13-16(24-15-6-3-2-5-14(15)20)10-17(25-18(13)11-23-12)19(26)22-8-4-7-21/h2-3,5-6,9-11H,4,8H2,1H3,(H,22,26)(H,24,25)
AuxInfo	1/1/N:17,3,2,18,5,4,1,19,6,7,8,15,9,13,11,12,14,10,16,26,20,24,21,23,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d6;d8s9;d4;d7s9;d5s11;s7;s6;s14;s15;s1;s18;t1;s8d15;s10d14;s11s12;s16s19;d16;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:3.4844,3.9902,0;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;2.6157,3.4948,0;1.747,2.9994,0;4.353,4.4856,0;-3.4805,1.0162,0;-.868,1.5198,0;-.8822,-1.498,0;.8783,2.5041,0;1.7363,.9995,0;-.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;2.8634,3.0605,0;2.368,3.9291,0;1.9947,2.5651,0;1.4993,3.4338,0;-1.3166,-1.7456,0;.4466,2.7564,0;
Duplicates	CHEMBL5199330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199330.sdf